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

C26H27N9O3S2 — CID 118444105

IUPACN-[5-[(1S,3S)-3-[5-[[2-(5-formamido-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(NC=O)cn5)s4)C3)s2)nc1
InChIInChI=1S/C26H27N9O3S2/c1-15-5-6-18(27-12-15)10-21(37)30-25-34-32-23(39-25)16-3-2-4-17(9-16)24-33-35-26(40-24)31-22(38)11-19-7-8-20(13-28-19)29-14-36/h5-8,12-14,16-17H,2-4,9-11H2,1H3,(H,29,36)(H,30,34,37)(H,31,35,38)/t16-,17-/m0/s1
InChIKeyDSDCACYCMOHAJQ-IRXDYDNUSA-N
MW577.70 g/mol
LogP3.86
Rot. Bonds10

About N-[5-[(1S,3S)-3-[5-[[2-(5-formamido-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-formamido-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 118444105) has the molecular formula C26H27N9O3S2 and a molecular weight of 577.70 g/mol. Its IUPAC name is N-[5-[(1S,3S)-3-[5-[[2-(5-formamido-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-formamido-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(5-methyl-2-pyridinyl)acetamide
PubChem CID118444105
Molecular FormulaC26H27N9O3S2
Molecular Weight577.70 g/mol
Exact Mass577.17
IUPAC NameN-[5-[(1S,3S)-3-[5-[[2-(5-formamido-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(NC=O)cn5)s4)C3)s2)nc1
InChIInChI=1S/C26H27N9O3S2/c1-15-5-6-18(27-12-15)10-21(37)30-25-34-32-23(39-25)16-3-2-4-17(9-16)24-33-35-26(40-24)31-22(38)11-19-7-8-20(13-28-19)29-14-36/h5-8,12-14,16-17H,2-4,9-11H2,1H3,(H,29,36)(H,30,34,37)(H,31,35,38)/t16-,17-/m0/s1
InChIKeyDSDCACYCMOHAJQ-IRXDYDNUSA-N
XLogP3.86
TPSA164.64 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.70
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[5-[(1S,3S)-3-[5-[[2-(5-formamido-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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Frequently Asked Questions

What is the IUPAC name of N-[5-[(1S,3S)-3-[5-[[2-(5-formamido-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-formamido-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(5-methyl-2-pyridinyl)acetamide (CID 118444105) is N-[5-[(1S,3S)-3-[5-[[2-(5-formamido-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-formamido-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-formamido-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(NC=O)cn5)s4)C3)s2)nc1.
What is the InChIKey of N-[5-[(1S,3S)-3-[5-[[2-(5-formamido-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 DSDCACYCMOHAJQ-IRXDYDNUSA-N. The full InChI is InChI=1S/C26H27N9O3S2/c1-15-5-6-18(27-12-15)10-21(37)30-25-34-32-23(39-25)16-3-2-4-17(9-16)24-33-35-26(40-24)31-22(38)11-19-7-8-20(13-28-19)29-14-36/h5-8,12-14,16-17H,2-4,9-11H2,1H3,(H,29,36)(H,30,34,37)(H,31,35,38)/t16-,17-/m0/s1.
What are the key properties of N-[5-[(1S,3S)-3-[5-[[2-(5-formamido-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-formamido-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 577.70 g/mol, XLogP of 3.86, 10 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-formamido-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 118444105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).