2-[5-[acetyl(methyl)amino]-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-[acetyl(methyl)amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide

C30H34N10O4S2 — CID 90186089

IUPAC2-[5-[acetyl(methyl)amino]-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-[acetyl(methyl)amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)N(C)c1ccc(CC(=O)Nc2nnc([C@H]3CCC[C@H](c4nnc(NC(=O)Cc5ccc(N(C)C(C)=O)cn5)s4)C3)s2)nc1
InChIInChI=1S/C30H34N10O4S2/c1-17(41)39(3)23-10-8-21(31-15-23)13-25(43)33-29-37-35-27(45-29)19-6-5-7-20(12-19)28-36-38-30(46-28)34-26(44)14-22-9-11-24(16-32-22)40(4)18(2)42/h8-11,15-16,19-20H,5-7,12-14H2,1-4H3,(H,33,37,43)(H,34,38,44)/t19-,20-/m0/s1
InChIKeyHQFZZFNWJCQQLM-PMACEKPBSA-N
MW662.80 g/mol
LogP3.95
Rot. Bonds10

About 2-[5-[acetyl(methyl)amino]-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-[acetyl(methyl)amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide

2-[5-[acetyl(methyl)amino]-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-[acetyl(methyl)amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 90186089) has the molecular formula C30H34N10O4S2 and a molecular weight of 662.80 g/mol. Its IUPAC name is 2-[5-[acetyl(methyl)amino]-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-[acetyl(methyl)amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[5-[acetyl(methyl)amino]-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-[acetyl(methyl)amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID90186089
Molecular FormulaC30H34N10O4S2
Molecular Weight662.80 g/mol
Exact Mass662.22
IUPAC Name2-[5-[acetyl(methyl)amino]-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-[acetyl(methyl)amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)N(C)c1ccc(CC(=O)Nc2nnc([C@H]3CCC[C@H](c4nnc(NC(=O)Cc5ccc(N(C)C(C)=O)cn5)s4)C3)s2)nc1
InChIInChI=1S/C30H34N10O4S2/c1-17(41)39(3)23-10-8-21(31-15-23)13-25(43)33-29-37-35-27(45-29)19-6-5-7-20(12-19)28-36-38-30(46-28)34-26(44)14-22-9-11-24(16-32-22)40(4)18(2)42/h8-11,15-16,19-20H,5-7,12-14H2,1-4H3,(H,33,37,43)(H,34,38,44)/t19-,20-/m0/s1
InChIKeyHQFZZFNWJCQQLM-PMACEKPBSA-N
XLogP3.95
TPSA176.16 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.80
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[5-[acetyl(methyl)amino]-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-[acetyl(methyl)amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[acetyl(methyl)amino]-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-[acetyl(methyl)amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-[5-[acetyl(methyl)amino]-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-[acetyl(methyl)amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 90186089) is 2-[5-[acetyl(methyl)amino]-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-[acetyl(methyl)amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-[5-[acetyl(methyl)amino]-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-[acetyl(methyl)amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-[5-[acetyl(methyl)amino]-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-[acetyl(methyl)amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is CC(=O)N(C)c1ccc(CC(=O)Nc2nnc([C@H]3CCC[C@H](c4nnc(NC(=O)Cc5ccc(N(C)C(C)=O)cn5)s4)C3)s2)nc1.
What is the InChIKey of 2-[5-[acetyl(methyl)amino]-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-[acetyl(methyl)amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is HQFZZFNWJCQQLM-PMACEKPBSA-N. The full InChI is InChI=1S/C30H34N10O4S2/c1-17(41)39(3)23-10-8-21(31-15-23)13-25(43)33-29-37-35-27(45-29)19-6-5-7-20(12-19)28-36-38-30(46-28)34-26(44)14-22-9-11-24(16-32-22)40(4)18(2)42/h8-11,15-16,19-20H,5-7,12-14H2,1-4H3,(H,33,37,43)(H,34,38,44)/t19-,20-/m0/s1.
What are the key properties of 2-[5-[acetyl(methyl)amino]-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-[acetyl(methyl)amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-[5-[acetyl(methyl)amino]-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-[acetyl(methyl)amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 662.80 g/mol, XLogP of 3.95, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[acetyl(methyl)amino]-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-[acetyl(methyl)amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 90186089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).