1-[5-[2-[(4-methylanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]-N-(2-methylcyclohexyl)piperidine-4-carboxamide

C27H36N6OS — CID 20885871

IUPAC1-[5-[2-[(4-methylanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]-N-(2-methylcyclohexyl)piperidine-4-carboxamide
SMILESCc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NC4CCCCC4C)CC3)s2)cc1
InChIInChI=1S/C27H36N6OS/c1-19-9-11-22(12-10-19)28-18-23-7-5-15-33(23)27-31-30-26(35-27)32-16-13-21(14-17-32)25(34)29-24-8-4-3-6-20(24)2/h5,7,9-12,15,20-21,24,28H,3-4,6,8,13-14,16-18H2,1-2H3,(H,29,34)
InChIKeyDHJIPDRETQSSMG-UHFFFAOYSA-N
MW492.69 g/mol
LogP5.16
Rot. Bonds7

About 1-[5-[2-[(4-methylanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]-N-(2-methylcyclohexyl)piperidine-4-carboxamide

1-[5-[2-[(4-methylanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]-N-(2-methylcyclohexyl)piperidine-4-carboxamide (PubChem CID 20885871) has the molecular formula C27H36N6OS and a molecular weight of 492.69 g/mol. Its IUPAC name is 1-[5-[2-[(4-methylanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]-N-(2-methylcyclohexyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[5-[2-[(4-methylanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]-N-(2-methylcyclohexyl)piperidine-4-carboxamide
PubChem CID20885871
Molecular FormulaC27H36N6OS
Molecular Weight492.69 g/mol
Exact Mass492.27
IUPAC Name1-[5-[2-[(4-methylanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]-N-(2-methylcyclohexyl)piperidine-4-carboxamide
SMILESCc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NC4CCCCC4C)CC3)s2)cc1
InChIInChI=1S/C27H36N6OS/c1-19-9-11-22(12-10-19)28-18-23-7-5-15-33(23)27-31-30-26(35-27)32-16-13-21(14-17-32)25(34)29-24-8-4-3-6-20(24)2/h5,7,9-12,15,20-21,24,28H,3-4,6,8,13-14,16-18H2,1-2H3,(H,29,34)
InChIKeyDHJIPDRETQSSMG-UHFFFAOYSA-N
XLogP5.16
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.69
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[(4-methylanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]-N-(2-methylcyclohexyl)piperidine-4-carboxamide?
The IUPAC name of 1-[5-[2-[(4-methylanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]-N-(2-methylcyclohexyl)piperidine-4-carboxamide (CID 20885871) is 1-[5-[2-[(4-methylanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]-N-(2-methylcyclohexyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[5-[2-[(4-methylanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]-N-(2-methylcyclohexyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[5-[2-[(4-methylanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]-N-(2-methylcyclohexyl)piperidine-4-carboxamide is Cc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NC4CCCCC4C)CC3)s2)cc1.
What is the InChIKey of 1-[5-[2-[(4-methylanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]-N-(2-methylcyclohexyl)piperidine-4-carboxamide?
The InChIKey is DHJIPDRETQSSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6OS/c1-19-9-11-22(12-10-19)28-18-23-7-5-15-33(23)27-31-30-26(35-27)32-16-13-21(14-17-32)25(34)29-24-8-4-3-6-20(24)2/h5,7,9-12,15,20-21,24,28H,3-4,6,8,13-14,16-18H2,1-2H3,(H,29,34).
What are the key properties of 1-[5-[2-[(4-methylanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]-N-(2-methylcyclohexyl)piperidine-4-carboxamide?
1-[5-[2-[(4-methylanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]-N-(2-methylcyclohexyl)piperidine-4-carboxamide has a molecular weight of 492.69 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[(4-methylanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]-N-(2-methylcyclohexyl)piperidine-4-carboxamide is sourced from PubChem (CID 20885871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).