N-cyclopentyl-2-(2,5-dimethyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-2-pyridin-4-ylacetamide

C27H29N7O2S — CID 3190146

IUPACN-cyclopentyl-2-(2,5-dimethyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-2-pyridin-4-ylacetamide
SMILESCc1ccc(C)c(N(C(=O)Cn2nnc(-c3cccs3)n2)C(C(=O)NC2CCCC2)c2ccncc2)c1
InChIInChI=1S/C27H29N7O2S/c1-18-9-10-19(2)22(16-18)34(24(35)17-33-31-26(30-32-33)23-8-5-15-37-23)25(20-11-13-28-14-12-20)27(36)29-21-6-3-4-7-21/h5,8-16,21,25H,3-4,6-7,17H2,1-2H3,(H,29,36)
InChIKeyXWECRJSFLDEPQB-UHFFFAOYSA-N
MW515.64 g/mol
LogP4.25
Rot. Bonds8

About N-cyclopentyl-2-(2,5-dimethyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-2-pyridin-4-ylacetamide

N-cyclopentyl-2-(2,5-dimethyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-2-pyridin-4-ylacetamide (PubChem CID 3190146) has the molecular formula C27H29N7O2S and a molecular weight of 515.64 g/mol. Its IUPAC name is N-cyclopentyl-2-(2,5-dimethyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-2-pyridin-4-ylacetamide.

Molecular Properties

Compound NameN-cyclopentyl-2-(2,5-dimethyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-2-pyridin-4-ylacetamide
PubChem CID3190146
Molecular FormulaC27H29N7O2S
Molecular Weight515.64 g/mol
Exact Mass515.21
IUPAC NameN-cyclopentyl-2-(2,5-dimethyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-2-pyridin-4-ylacetamide
SMILESCc1ccc(C)c(N(C(=O)Cn2nnc(-c3cccs3)n2)C(C(=O)NC2CCCC2)c2ccncc2)c1
InChIInChI=1S/C27H29N7O2S/c1-18-9-10-19(2)22(16-18)34(24(35)17-33-31-26(30-32-33)23-8-5-15-37-23)25(20-11-13-28-14-12-20)27(36)29-21-6-3-4-7-21/h5,8-16,21,25H,3-4,6-7,17H2,1-2H3,(H,29,36)
InChIKeyXWECRJSFLDEPQB-UHFFFAOYSA-N
XLogP4.25
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.64
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-(2,5-dimethyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-2-pyridin-4-ylacetamide?
The IUPAC name of N-cyclopentyl-2-(2,5-dimethyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-2-pyridin-4-ylacetamide (CID 3190146) is N-cyclopentyl-2-(2,5-dimethyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-2-pyridin-4-ylacetamide.
What is the SMILES notation for N-cyclopentyl-2-(2,5-dimethyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-2-pyridin-4-ylacetamide?
The canonical SMILES for N-cyclopentyl-2-(2,5-dimethyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-2-pyridin-4-ylacetamide is Cc1ccc(C)c(N(C(=O)Cn2nnc(-c3cccs3)n2)C(C(=O)NC2CCCC2)c2ccncc2)c1.
What is the InChIKey of N-cyclopentyl-2-(2,5-dimethyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-2-pyridin-4-ylacetamide?
The InChIKey is XWECRJSFLDEPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O2S/c1-18-9-10-19(2)22(16-18)34(24(35)17-33-31-26(30-32-33)23-8-5-15-37-23)25(20-11-13-28-14-12-20)27(36)29-21-6-3-4-7-21/h5,8-16,21,25H,3-4,6-7,17H2,1-2H3,(H,29,36).
What are the key properties of N-cyclopentyl-2-(2,5-dimethyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-2-pyridin-4-ylacetamide?
N-cyclopentyl-2-(2,5-dimethyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-2-pyridin-4-ylacetamide has a molecular weight of 515.64 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-(2,5-dimethyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-2-pyridin-4-ylacetamide is sourced from PubChem (CID 3190146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).