2-[[2-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methyl]-5-methoxy-4-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]methyl]-N-[5-[[2-[2-[[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]amino]-4-pyridinyl]-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide

C₇₂H₇₇N₁₃O₁₀S₄ — CID 134518061

About 2-[[2-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methyl]-5-methoxy-4-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]methyl]-N-[5-[[2-[2-[[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]amino]-4-pyridinyl]-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide

2-[[2-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methyl]-5-methoxy-4-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]methyl]-N-[5-[[2-[2-[[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]amino]-4-pyridinyl]-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 134518061) has the molecular formula C₇₂H₇₇N₁₃O₁₀S₄ and a molecular weight of 1412.76 g/mol. Its IUPAC name is 2-[[2-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methyl]-5-methoxy-4-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]methyl]-N-[5-[[2-[2-[[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]amino]-4-pyridinyl]-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 2-[[2-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methyl]-5-methoxy-4-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]methyl]-N-[5-[[2-[2-[[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]amino]-4-pyridinyl]-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
• PubChem CID: 134518061
• Molecular Formula: C₇₂H₇₇N₁₃O₁₀S₄
• Molecular Weight: 1412.76 g/mol
• Exact Mass: 1411.48
• IUPAC Name: 2-[[2-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methyl]-5-methoxy-4-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]methyl]-N-[5-[[2-[2-[[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]amino]-4-pyridinyl]-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
• SMILES: C=CC(=O)N1CCN(C(=O)c2ccc(-c3ccnc(Nc4ncc(Sc5cc(C(=O)N6CCCN(C(=O)C=C)[C@H](C)C6)c(OC)cc5C)s4)c3)c(Cc3cnc(NC(=O)C4CC4Cc4cc(OC)c(C(=O)N5CCN(C(=O)C=C)CC5)cc4Cc4cnc(NC(=O)C5CC5)s4)s3)c2)CC1
• InChI: InChI=1S/C72H77N13O10S4/c1-8-61(86)80-20-24-82(25-21-80)67(91)46-14-15-53(45-16-17-73-60(36-45)77-70-76-40-64(99-70)98-59-37-56(57(94-6)28-42(59)4)69(93)84-18-11-19-85(43(5)41-84)63(88)10-3)49(29-46)32-52-39-75-72(97-52)79-66(90)54-34-50(54)30-47-35-58(95-7)55(68(92)83-26-22-81(23-27-83)62(87)9-2)33-48(47)31-51-38-74-71(96-51)78-65(89)44-12-13-44/h8-10,14-17,28-29,33,35-40,43-44,50,54H,1-3,11-13,18-27,30-32,34,41H2,4-7H3,(H,73,76,77)(H,74,78,89)(H,75,79,90)/t43-,50?,54?/m1/s1
• InChIKey: HSDMBPCJWLWVOE-NHERSGTQSA-N
• XLogP: 9.88
• TPSA: 262.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1412.76
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methyl]-5-methoxy-4-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]methyl]-N-[5-[[2-[2-[[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]amino]-4-pyridinyl]-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?

The IUPAC name of 2-[[2-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methyl]-5-methoxy-4-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]methyl]-N-[5-[[2-[2-[[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]amino]-4-pyridinyl]-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (CID 134518061) is 2-[[2-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methyl]-5-methoxy-4-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]methyl]-N-[5-[[2-[2-[[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]amino]-4-pyridinyl]-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for 2-[[2-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methyl]-5-methoxy-4-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]methyl]-N-[5-[[2-[2-[[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]amino]-4-pyridinyl]-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?

The canonical SMILES for 2-[[2-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methyl]-5-methoxy-4-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]methyl]-N-[5-[[2-[2-[[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]amino]-4-pyridinyl]-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is C=CC(=O)N1CCN(C(=O)c2ccc(-c3ccnc(Nc4ncc(Sc5cc(C(=O)N6CCCN(C(=O)C=C)[C@H](C)C6)c(OC)cc5C)s4)c3)c(Cc3cnc(NC(=O)C4CC4Cc4cc(OC)c(C(=O)N5CCN(C(=O)C=C)CC5)cc4Cc4cnc(NC(=O)C5CC5)s4)s3)c2)CC1.

What is the InChIKey of 2-[[2-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methyl]-5-methoxy-4-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]methyl]-N-[5-[[2-[2-[[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]amino]-4-pyridinyl]-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?

The InChIKey is HSDMBPCJWLWVOE-NHERSGTQSA-N. The full InChI is InChI=1S/C72H77N13O10S4/c1-8-61(86)80-20-24-82(25-21-80)67(91)46-14-15-53(45-16-17-73-60(36-45)77-70-76-40-64(99-70)98-59-37-56(57(94-6)28-42(59)4)69(93)84-18-11-19-85(43(5)41-84)63(88)10-3)49(29-46)32-52-39-75-72(97-52)79-66(90)54-34-50(54)30-47-35-58(95-7)55(68(92)83-26-22-81(23-27-83)62(87)9-2)33-48(47)31-51-38-74-71(96-51)78-65(89)44-12-13-44/h8-10,14-17,28-29,33,35-40,43-44,50,54H,1-3,11-13,18-27,30-32,34,41H2,4-7H3,(H,73,76,77)(H,74,78,89)(H,75,79,90)/t43-,50?,54?/m1/s1.

What are the key properties of 2-[[2-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methyl]-5-methoxy-4-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]methyl]-N-[5-[[2-[2-[[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]amino]-4-pyridinyl]-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?

2-[[2-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methyl]-5-methoxy-4-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]methyl]-N-[5-[[2-[2-[[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]amino]-4-pyridinyl]-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 1412.76 g/mol, XLogP of 9.88, 23 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methyl]-5-methoxy-4-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]methyl]-N-[5-[[2-[2-[[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]amino]-4-pyridinyl]-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 134518061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134518061 — identifiers, structure, computed properties (public domain)

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