4-chloro-N-[2-[3-[5-[2-chloro-4-methyl-5-[(3R)-3-methyl-4-prop-2-enoylpiperazine-1-carbonyl]phenyl]sulfanyl-2-(cyclopropanecarbonylamino)-1,3-thiazol-4-yl]prop-2-enoylamino]ethyl]-5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]sulfanyl]-2-methylbenzamide

C43H44Cl2N8O6S4 — CID 142348007

IUPAC4-chloro-N-[2-[3-[5-[2-chloro-4-methyl-5-[(3R)-3-methyl-4-prop-2-enoylpiperazine-1-carbonyl]phenyl]sulfanyl-2-(cyclopropanecarbonylamino)-1,3-thiazol-4-yl]prop-2-enoylamino]ethyl]-5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]sulfanyl]-2-methylbenzamide
SMILESC=CC(=O)N1CCN(C(=O)c2cc(Sc3sc(NC(=O)C4CC4)nc3C=CC(=O)NCCNC(=O)c3cc(Sc4cnc(NC(=O)C5CC5)s4)c(Cl)cc3C)c(Cl)cc2C)C[C@H]1C
InChIInChI=1S/C43H44Cl2N8O6S4/c1-5-35(55)53-15-14-52(21-24(53)4)40(59)28-19-33(30(45)17-23(28)3)61-41-31(49-43(63-41)51-38(57)26-8-9-26)10-11-34(54)46-12-13-47-39(58)27-18-32(29(44)16-22(27)2)60-36-20-48-42(62-36)50-37(56)25-6-7-25/h5,10-11,16-20,24-26H,1,6-9,12-15,21H2,2-4H3,(H,46,54)(H,47,58)(H,48,50,56)(H,49,51,57)/t24-/m1/s1
InChIKeyYDVZCIPNIODLIW-XMMPIXPASA-N
MW968.05 g/mol
LogP7.94
Rot. Bonds16

About 4-chloro-N-[2-[3-[5-[2-chloro-4-methyl-5-[(3R)-3-methyl-4-prop-2-enoylpiperazine-1-carbonyl]phenyl]sulfanyl-2-(cyclopropanecarbonylamino)-1,3-thiazol-4-yl]prop-2-enoylamino]ethyl]-5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]sulfanyl]-2-methylbenzamide

4-chloro-N-[2-[3-[5-[2-chloro-4-methyl-5-[(3R)-3-methyl-4-prop-2-enoylpiperazine-1-carbonyl]phenyl]sulfanyl-2-(cyclopropanecarbonylamino)-1,3-thiazol-4-yl]prop-2-enoylamino]ethyl]-5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]sulfanyl]-2-methylbenzamide (PubChem CID 142348007) has the molecular formula C43H44Cl2N8O6S4 and a molecular weight of 968.05 g/mol. Its IUPAC name is 4-chloro-N-[2-[3-[5-[2-chloro-4-methyl-5-[(3R)-3-methyl-4-prop-2-enoylpiperazine-1-carbonyl]phenyl]sulfanyl-2-(cyclopropanecarbonylamino)-1,3-thiazol-4-yl]prop-2-enoylamino]ethyl]-5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]sulfanyl]-2-methylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[3-[5-[2-chloro-4-methyl-5-[(3R)-3-methyl-4-prop-2-enoylpiperazine-1-carbonyl]phenyl]sulfanyl-2-(cyclopropanecarbonylamino)-1,3-thiazol-4-yl]prop-2-enoylamino]ethyl]-5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]sulfanyl]-2-methylbenzamide
PubChem CID142348007
Molecular FormulaC43H44Cl2N8O6S4
Molecular Weight968.05 g/mol
Exact Mass966.16
IUPAC Name4-chloro-N-[2-[3-[5-[2-chloro-4-methyl-5-[(3R)-3-methyl-4-prop-2-enoylpiperazine-1-carbonyl]phenyl]sulfanyl-2-(cyclopropanecarbonylamino)-1,3-thiazol-4-yl]prop-2-enoylamino]ethyl]-5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]sulfanyl]-2-methylbenzamide
SMILESC=CC(=O)N1CCN(C(=O)c2cc(Sc3sc(NC(=O)C4CC4)nc3C=CC(=O)NCCNC(=O)c3cc(Sc4cnc(NC(=O)C5CC5)s4)c(Cl)cc3C)c(Cl)cc2C)C[C@H]1C
InChIInChI=1S/C43H44Cl2N8O6S4/c1-5-35(55)53-15-14-52(21-24(53)4)40(59)28-19-33(30(45)17-23(28)3)61-41-31(49-43(63-41)51-38(57)26-8-9-26)10-11-34(54)46-12-13-47-39(58)27-18-32(29(44)16-22(27)2)60-36-20-48-42(62-36)50-37(56)25-6-7-25/h5,10-11,16-20,24-26H,1,6-9,12-15,21H2,2-4H3,(H,46,54)(H,47,58)(H,48,50,56)(H,49,51,57)/t24-/m1/s1
InChIKeyYDVZCIPNIODLIW-XMMPIXPASA-N
XLogP7.94
TPSA182.80 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500968.05
LogP ≤ 57.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-chloro-N-[2-[3-[5-[2-chloro-4-methyl-5-[(3R)-3-methyl-4-prop-2-enoylpiperazine-1-carbonyl]phenyl]sulfanyl-2-(cyclopropanecarbonylamino)-1,3-thiazol-4-yl]prop-2-enoylamino]ethyl]-5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]sulfanyl]-2-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[3-[5-[2-chloro-4-methyl-5-[(3R)-3-methyl-4-prop-2-enoylpiperazine-1-carbonyl]phenyl]sulfanyl-2-(cyclopropanecarbonylamino)-1,3-thiazol-4-yl]prop-2-enoylamino]ethyl]-5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]sulfanyl]-2-methylbenzamide?
The IUPAC name of 4-chloro-N-[2-[3-[5-[2-chloro-4-methyl-5-[(3R)-3-methyl-4-prop-2-enoylpiperazine-1-carbonyl]phenyl]sulfanyl-2-(cyclopropanecarbonylamino)-1,3-thiazol-4-yl]prop-2-enoylamino]ethyl]-5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]sulfanyl]-2-methylbenzamide (CID 142348007) is 4-chloro-N-[2-[3-[5-[2-chloro-4-methyl-5-[(3R)-3-methyl-4-prop-2-enoylpiperazine-1-carbonyl]phenyl]sulfanyl-2-(cyclopropanecarbonylamino)-1,3-thiazol-4-yl]prop-2-enoylamino]ethyl]-5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]sulfanyl]-2-methylbenzamide.
What is the SMILES notation for 4-chloro-N-[2-[3-[5-[2-chloro-4-methyl-5-[(3R)-3-methyl-4-prop-2-enoylpiperazine-1-carbonyl]phenyl]sulfanyl-2-(cyclopropanecarbonylamino)-1,3-thiazol-4-yl]prop-2-enoylamino]ethyl]-5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]sulfanyl]-2-methylbenzamide?
The canonical SMILES for 4-chloro-N-[2-[3-[5-[2-chloro-4-methyl-5-[(3R)-3-methyl-4-prop-2-enoylpiperazine-1-carbonyl]phenyl]sulfanyl-2-(cyclopropanecarbonylamino)-1,3-thiazol-4-yl]prop-2-enoylamino]ethyl]-5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]sulfanyl]-2-methylbenzamide is C=CC(=O)N1CCN(C(=O)c2cc(Sc3sc(NC(=O)C4CC4)nc3C=CC(=O)NCCNC(=O)c3cc(Sc4cnc(NC(=O)C5CC5)s4)c(Cl)cc3C)c(Cl)cc2C)C[C@H]1C.
What is the InChIKey of 4-chloro-N-[2-[3-[5-[2-chloro-4-methyl-5-[(3R)-3-methyl-4-prop-2-enoylpiperazine-1-carbonyl]phenyl]sulfanyl-2-(cyclopropanecarbonylamino)-1,3-thiazol-4-yl]prop-2-enoylamino]ethyl]-5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]sulfanyl]-2-methylbenzamide?
The InChIKey is YDVZCIPNIODLIW-XMMPIXPASA-N. The full InChI is InChI=1S/C43H44Cl2N8O6S4/c1-5-35(55)53-15-14-52(21-24(53)4)40(59)28-19-33(30(45)17-23(28)3)61-41-31(49-43(63-41)51-38(57)26-8-9-26)10-11-34(54)46-12-13-47-39(58)27-18-32(29(44)16-22(27)2)60-36-20-48-42(62-36)50-37(56)25-6-7-25/h5,10-11,16-20,24-26H,1,6-9,12-15,21H2,2-4H3,(H,46,54)(H,47,58)(H,48,50,56)(H,49,51,57)/t24-/m1/s1.
What are the key properties of 4-chloro-N-[2-[3-[5-[2-chloro-4-methyl-5-[(3R)-3-methyl-4-prop-2-enoylpiperazine-1-carbonyl]phenyl]sulfanyl-2-(cyclopropanecarbonylamino)-1,3-thiazol-4-yl]prop-2-enoylamino]ethyl]-5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]sulfanyl]-2-methylbenzamide?
4-chloro-N-[2-[3-[5-[2-chloro-4-methyl-5-[(3R)-3-methyl-4-prop-2-enoylpiperazine-1-carbonyl]phenyl]sulfanyl-2-(cyclopropanecarbonylamino)-1,3-thiazol-4-yl]prop-2-enoylamino]ethyl]-5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]sulfanyl]-2-methylbenzamide has a molecular weight of 968.05 g/mol, XLogP of 7.94, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[3-[5-[2-chloro-4-methyl-5-[(3R)-3-methyl-4-prop-2-enoylpiperazine-1-carbonyl]phenyl]sulfanyl-2-(cyclopropanecarbonylamino)-1,3-thiazol-4-yl]prop-2-enoylamino]ethyl]-5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]sulfanyl]-2-methylbenzamide is sourced from PubChem (CID 142348007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).