N-[3-[(4-hydroxycyclohexyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide

C21H25N3O3S — CID 60587823

IUPACN-[3-[(4-hydroxycyclohexyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
SMILESO=C(Nc1sc2c(c1C(=O)NC1CCC(O)CC1)CCCC2)c1cccnc1
InChIInChI=1S/C21H25N3O3S/c25-15-9-7-14(8-10-15)23-20(27)18-16-5-1-2-6-17(16)28-21(18)24-19(26)13-4-3-11-22-12-13/h3-4,11-12,14-15,25H,1-2,5-10H2,(H,23,27)(H,24,26)
InChIKeyMMLSVCZRWKOLHZ-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.31
Rot. Bonds4

About N-[3-[(4-hydroxycyclohexyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide

N-[3-[(4-hydroxycyclohexyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide (PubChem CID 60587823) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-[3-[(4-hydroxycyclohexyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-hydroxycyclohexyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
PubChem CID60587823
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-[3-[(4-hydroxycyclohexyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
SMILESO=C(Nc1sc2c(c1C(=O)NC1CCC(O)CC1)CCCC2)c1cccnc1
InChIInChI=1S/C21H25N3O3S/c25-15-9-7-14(8-10-15)23-20(27)18-16-5-1-2-6-17(16)28-21(18)24-19(26)13-4-3-11-22-12-13/h3-4,11-12,14-15,25H,1-2,5-10H2,(H,23,27)(H,24,26)
InChIKeyMMLSVCZRWKOLHZ-UHFFFAOYSA-N
XLogP3.31
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-hydroxycyclohexyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide?
The IUPAC name of N-[3-[(4-hydroxycyclohexyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide (CID 60587823) is N-[3-[(4-hydroxycyclohexyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[(4-hydroxycyclohexyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-[(4-hydroxycyclohexyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide is O=C(Nc1sc2c(c1C(=O)NC1CCC(O)CC1)CCCC2)c1cccnc1.
What is the InChIKey of N-[3-[(4-hydroxycyclohexyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide?
The InChIKey is MMLSVCZRWKOLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c25-15-9-7-14(8-10-15)23-20(27)18-16-5-1-2-6-17(16)28-21(18)24-19(26)13-4-3-11-22-12-13/h3-4,11-12,14-15,25H,1-2,5-10H2,(H,23,27)(H,24,26).
What are the key properties of N-[3-[(4-hydroxycyclohexyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide?
N-[3-[(4-hydroxycyclohexyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide has a molecular weight of 399.52 g/mol, XLogP of 3.31, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-hydroxycyclohexyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 60587823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).