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

C27H23N9O2S2 — CID 118444144

IUPACN-[5-[(1S,3S)-3-[5-[[2-(5-cyano-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(5-ethynyl-2-pyridinyl)acetamide
SMILESC#Cc1ccc(CC(=O)Nc2nnc([C@H]3CCC[C@H](c4nnc(NC(=O)Cc5ccc(C#N)cn5)s4)C3)s2)nc1
InChIInChI=1S/C27H23N9O2S2/c1-2-16-6-8-20(29-14-16)11-22(37)31-26-35-33-24(39-26)18-4-3-5-19(10-18)25-34-36-27(40-25)32-23(38)12-21-9-7-17(13-28)15-30-21/h1,6-9,14-15,18-19H,3-5,10-12H2,(H,31,35,37)(H,32,36,38)/t18-,19-/m0/s1
InChIKeyRVFIRMCPKMIUBF-OALUTQOASA-N
MW569.68 g/mol
LogP3.84
Rot. Bonds8

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

N-[5-[(1S,3S)-3-[5-[[2-(5-cyano-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(5-ethynyl-2-pyridinyl)acetamide (PubChem CID 118444144) has the molecular formula C27H23N9O2S2 and a molecular weight of 569.68 g/mol. Its IUPAC name is N-[5-[(1S,3S)-3-[5-[[2-(5-cyano-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(5-ethynyl-2-pyridinyl)acetamide.

Molecular Properties

Compound NameN-[5-[(1S,3S)-3-[5-[[2-(5-cyano-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(5-ethynyl-2-pyridinyl)acetamide
PubChem CID118444144
Molecular FormulaC27H23N9O2S2
Molecular Weight569.68 g/mol
Exact Mass569.14
IUPAC NameN-[5-[(1S,3S)-3-[5-[[2-(5-cyano-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(5-ethynyl-2-pyridinyl)acetamide
SMILESC#Cc1ccc(CC(=O)Nc2nnc([C@H]3CCC[C@H](c4nnc(NC(=O)Cc5ccc(C#N)cn5)s4)C3)s2)nc1
InChIInChI=1S/C27H23N9O2S2/c1-2-16-6-8-20(29-14-16)11-22(37)31-26-35-33-24(39-26)18-4-3-5-19(10-18)25-34-36-27(40-25)32-23(38)12-21-9-7-17(13-28)15-30-21/h1,6-9,14-15,18-19H,3-5,10-12H2,(H,31,35,37)(H,32,36,38)/t18-,19-/m0/s1
InChIKeyRVFIRMCPKMIUBF-OALUTQOASA-N
XLogP3.84
TPSA159.33 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.68
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1S,3S)-3-[5-[[2-(5-cyano-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(5-ethynyl-2-pyridinyl)acetamide?
The IUPAC name of N-[5-[(1S,3S)-3-[5-[[2-(5-cyano-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(5-ethynyl-2-pyridinyl)acetamide (CID 118444144) is N-[5-[(1S,3S)-3-[5-[[2-(5-cyano-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(5-ethynyl-2-pyridinyl)acetamide.
What is the SMILES notation for N-[5-[(1S,3S)-3-[5-[[2-(5-cyano-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(5-ethynyl-2-pyridinyl)acetamide?
The canonical SMILES for N-[5-[(1S,3S)-3-[5-[[2-(5-cyano-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(5-ethynyl-2-pyridinyl)acetamide is C#Cc1ccc(CC(=O)Nc2nnc([C@H]3CCC[C@H](c4nnc(NC(=O)Cc5ccc(C#N)cn5)s4)C3)s2)nc1.
What is the InChIKey of N-[5-[(1S,3S)-3-[5-[[2-(5-cyano-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(5-ethynyl-2-pyridinyl)acetamide?
The InChIKey is RVFIRMCPKMIUBF-OALUTQOASA-N. The full InChI is InChI=1S/C27H23N9O2S2/c1-2-16-6-8-20(29-14-16)11-22(37)31-26-35-33-24(39-26)18-4-3-5-19(10-18)25-34-36-27(40-25)32-23(38)12-21-9-7-17(13-28)15-30-21/h1,6-9,14-15,18-19H,3-5,10-12H2,(H,31,35,37)(H,32,36,38)/t18-,19-/m0/s1.
What are the key properties of N-[5-[(1S,3S)-3-[5-[[2-(5-cyano-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(5-ethynyl-2-pyridinyl)acetamide?
N-[5-[(1S,3S)-3-[5-[[2-(5-cyano-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(5-ethynyl-2-pyridinyl)acetamide has a molecular weight of 569.68 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 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-cyano-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(5-ethynyl-2-pyridinyl)acetamide is sourced from PubChem (CID 118444144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).