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

C25H27N9O2S2 — CID 118444104

IUPACN-[5-[(1S,3S)-3-[5-[[2-(5-amino-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(5-methyl-2-pyridinyl)acetamide
SMILESCc1ccc(CC(=O)Nc2nnc([C@H]3CCC[C@H](c4nnc(NC(=O)Cc5ccc(N)cn5)s4)C3)s2)nc1
InChIInChI=1S/C25H27N9O2S2/c1-14-5-7-18(27-12-14)10-20(35)29-24-33-31-22(37-24)15-3-2-4-16(9-15)23-32-34-25(38-23)30-21(36)11-19-8-6-17(26)13-28-19/h5-8,12-13,15-16H,2-4,9-11,26H2,1H3,(H,29,33,35)(H,30,34,36)/t15-,16-/m0/s1
InChIKeyYYJPZAVKOJTNGI-HOTGVXAUSA-N
MW549.69 g/mol
LogP3.87
Rot. Bonds8

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

N-[5-[(1S,3S)-3-[5-[[2-(5-amino-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(5-methyl-2-pyridinyl)acetamide (PubChem CID 118444104) has the molecular formula C25H27N9O2S2 and a molecular weight of 549.69 g/mol. Its IUPAC name is N-[5-[(1S,3S)-3-[5-[[2-(5-amino-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(5-methyl-2-pyridinyl)acetamide.

Molecular Properties

Compound NameN-[5-[(1S,3S)-3-[5-[[2-(5-amino-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(5-methyl-2-pyridinyl)acetamide
PubChem CID118444104
Molecular FormulaC25H27N9O2S2
Molecular Weight549.69 g/mol
Exact Mass549.17
IUPAC NameN-[5-[(1S,3S)-3-[5-[[2-(5-amino-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(5-methyl-2-pyridinyl)acetamide
SMILESCc1ccc(CC(=O)Nc2nnc([C@H]3CCC[C@H](c4nnc(NC(=O)Cc5ccc(N)cn5)s4)C3)s2)nc1
InChIInChI=1S/C25H27N9O2S2/c1-14-5-7-18(27-12-14)10-20(35)29-24-33-31-22(37-24)15-3-2-4-16(9-15)23-32-34-25(38-23)30-21(36)11-19-8-6-17(26)13-28-19/h5-8,12-13,15-16H,2-4,9-11,26H2,1H3,(H,29,33,35)(H,30,34,36)/t15-,16-/m0/s1
InChIKeyYYJPZAVKOJTNGI-HOTGVXAUSA-N
XLogP3.87
TPSA161.56 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.69
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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Related Compounds

CID 53329534
CID 53329534
CID 67497439
CID 67497439
CID 74982574
CID 74982574
CID 74982575
CID 74982575
CID 76284405
CID 76284405
CID 90163199
CID 90163199
CID 90163202
CID 90163202
CID 90163204
CID 90163204
CID 90163216
CID 90163216
CID 90163218
CID 90163218
CID 90163298
CID 90163298
CID 90163314
CID 90163314

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1S,3S)-3-[5-[[2-(5-amino-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(5-methyl-2-pyridinyl)acetamide?
The IUPAC name of N-[5-[(1S,3S)-3-[5-[[2-(5-amino-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(5-methyl-2-pyridinyl)acetamide (CID 118444104) is N-[5-[(1S,3S)-3-[5-[[2-(5-amino-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(5-methyl-2-pyridinyl)acetamide.
What is the SMILES notation for N-[5-[(1S,3S)-3-[5-[[2-(5-amino-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(5-methyl-2-pyridinyl)acetamide?
The canonical SMILES for N-[5-[(1S,3S)-3-[5-[[2-(5-amino-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(5-methyl-2-pyridinyl)acetamide is Cc1ccc(CC(=O)Nc2nnc([C@H]3CCC[C@H](c4nnc(NC(=O)Cc5ccc(N)cn5)s4)C3)s2)nc1.
What is the InChIKey of N-[5-[(1S,3S)-3-[5-[[2-(5-amino-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(5-methyl-2-pyridinyl)acetamide?
The InChIKey is YYJPZAVKOJTNGI-HOTGVXAUSA-N. The full InChI is InChI=1S/C25H27N9O2S2/c1-14-5-7-18(27-12-14)10-20(35)29-24-33-31-22(37-24)15-3-2-4-16(9-15)23-32-34-25(38-23)30-21(36)11-19-8-6-17(26)13-28-19/h5-8,12-13,15-16H,2-4,9-11,26H2,1H3,(H,29,33,35)(H,30,34,36)/t15-,16-/m0/s1.
What are the key properties of N-[5-[(1S,3S)-3-[5-[[2-(5-amino-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(5-methyl-2-pyridinyl)acetamide?
N-[5-[(1S,3S)-3-[5-[[2-(5-amino-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(5-methyl-2-pyridinyl)acetamide has a molecular weight of 549.69 g/mol, XLogP of 3.87, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1S,3S)-3-[5-[[2-(5-amino-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(5-methyl-2-pyridinyl)acetamide is sourced from PubChem (CID 118444104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).