N-cyclohexyl-2-(3-methoxy-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-2-pyridin-4-ylacetamide

C27H29N7O3S — CID 3190174

IUPACN-cyclohexyl-2-(3-methoxy-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-2-pyridin-4-ylacetamide
SMILESCOc1cccc(N(C(=O)Cn2nnc(-c3cccs3)n2)C(C(=O)NC2CCCCC2)c2ccncc2)c1
InChIInChI=1S/C27H29N7O3S/c1-37-22-10-5-9-21(17-22)34(24(35)18-33-31-26(30-32-33)23-11-6-16-38-23)25(19-12-14-28-15-13-19)27(36)29-20-7-3-2-4-8-20/h5-6,9-17,20,25H,2-4,7-8,18H2,1H3,(H,29,36)
InChIKeyNPCPEIWFFUUFSZ-UHFFFAOYSA-N
MW531.64 g/mol
LogP4.03
Rot. Bonds9

About N-cyclohexyl-2-(3-methoxy-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-2-pyridin-4-ylacetamide

N-cyclohexyl-2-(3-methoxy-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-2-pyridin-4-ylacetamide (PubChem CID 3190174) has the molecular formula C27H29N7O3S and a molecular weight of 531.64 g/mol. Its IUPAC name is N-cyclohexyl-2-(3-methoxy-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-2-pyridin-4-ylacetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-(3-methoxy-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-2-pyridin-4-ylacetamide
PubChem CID3190174
Molecular FormulaC27H29N7O3S
Molecular Weight531.64 g/mol
Exact Mass531.21
IUPAC NameN-cyclohexyl-2-(3-methoxy-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-2-pyridin-4-ylacetamide
SMILESCOc1cccc(N(C(=O)Cn2nnc(-c3cccs3)n2)C(C(=O)NC2CCCCC2)c2ccncc2)c1
InChIInChI=1S/C27H29N7O3S/c1-37-22-10-5-9-21(17-22)34(24(35)18-33-31-26(30-32-33)23-11-6-16-38-23)25(19-12-14-28-15-13-19)27(36)29-20-7-3-2-4-8-20/h5-6,9-17,20,25H,2-4,7-8,18H2,1H3,(H,29,36)
InChIKeyNPCPEIWFFUUFSZ-UHFFFAOYSA-N
XLogP4.03
TPSA115.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-(3-methoxy-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-2-pyridin-4-ylacetamide?
The IUPAC name of N-cyclohexyl-2-(3-methoxy-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-2-pyridin-4-ylacetamide (CID 3190174) is N-cyclohexyl-2-(3-methoxy-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-2-pyridin-4-ylacetamide.
What is the SMILES notation for N-cyclohexyl-2-(3-methoxy-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-2-pyridin-4-ylacetamide?
The canonical SMILES for N-cyclohexyl-2-(3-methoxy-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-2-pyridin-4-ylacetamide is COc1cccc(N(C(=O)Cn2nnc(-c3cccs3)n2)C(C(=O)NC2CCCCC2)c2ccncc2)c1.
What is the InChIKey of N-cyclohexyl-2-(3-methoxy-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-2-pyridin-4-ylacetamide?
The InChIKey is NPCPEIWFFUUFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O3S/c1-37-22-10-5-9-21(17-22)34(24(35)18-33-31-26(30-32-33)23-11-6-16-38-23)25(19-12-14-28-15-13-19)27(36)29-20-7-3-2-4-8-20/h5-6,9-17,20,25H,2-4,7-8,18H2,1H3,(H,29,36).
What are the key properties of N-cyclohexyl-2-(3-methoxy-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-2-pyridin-4-ylacetamide?
N-cyclohexyl-2-(3-methoxy-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-2-pyridin-4-ylacetamide has a molecular weight of 531.64 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-(3-methoxy-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-2-pyridin-4-ylacetamide is sourced from PubChem (CID 3190174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).