(1-cyclopentyl-5-methylpyrazol-4-yl)-[3-(1-methylpyrazol-4-yl)-1,4-thiazepan-4-yl]methanone

C19H27N5OS — CID 155954781

IUPAC(1-cyclopentyl-5-methylpyrazol-4-yl)-[3-(1-methylpyrazol-4-yl)-1,4-thiazepan-4-yl]methanone
SMILESCc1c(C(=O)N2CCCSCC2c2cnn(C)c2)cnn1C1CCCC1
InChIInChI=1S/C19H27N5OS/c1-14-17(11-21-24(14)16-6-3-4-7-16)19(25)23-8-5-9-26-13-18(23)15-10-20-22(2)12-15/h10-12,16,18H,3-9,13H2,1-2H3
InChIKeyODAROLZXERHRCG-UHFFFAOYSA-N
MW373.53 g/mol
LogP3.36
Rot. Bonds3

About (1-cyclopentyl-5-methylpyrazol-4-yl)-[3-(1-methylpyrazol-4-yl)-1,4-thiazepan-4-yl]methanone

(1-cyclopentyl-5-methylpyrazol-4-yl)-[3-(1-methylpyrazol-4-yl)-1,4-thiazepan-4-yl]methanone (PubChem CID 155954781) has the molecular formula C19H27N5OS and a molecular weight of 373.53 g/mol. Its IUPAC name is (1-cyclopentyl-5-methylpyrazol-4-yl)-[3-(1-methylpyrazol-4-yl)-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name(1-cyclopentyl-5-methylpyrazol-4-yl)-[3-(1-methylpyrazol-4-yl)-1,4-thiazepan-4-yl]methanone
PubChem CID155954781
Molecular FormulaC19H27N5OS
Molecular Weight373.53 g/mol
Exact Mass373.19
IUPAC Name(1-cyclopentyl-5-methylpyrazol-4-yl)-[3-(1-methylpyrazol-4-yl)-1,4-thiazepan-4-yl]methanone
SMILESCc1c(C(=O)N2CCCSCC2c2cnn(C)c2)cnn1C1CCCC1
InChIInChI=1S/C19H27N5OS/c1-14-17(11-21-24(14)16-6-3-4-7-16)19(25)23-8-5-9-26-13-18(23)15-10-20-22(2)12-15/h10-12,16,18H,3-9,13H2,1-2H3
InChIKeyODAROLZXERHRCG-UHFFFAOYSA-N
XLogP3.36
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.53
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]-(2-methylsulfanylphenyl)methanone
CID 124623910
1-[3-[3-(1-methylpyrazol-4-yl)-1,4-thiazepane-4-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166411246
1-[(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]-2-[(2S)-oxolan-2-yl]ethanone
CID 99835066
cyclohexyl-[(2R)-2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone
CID 92566960
2-[4-[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]thiomorpholin-3-yl]acetic acid
CID 120520554
4-[[3-(1-methylpyrazol-4-yl)thiomorpholine-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122024203
3-[(2R)-1-[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137242367
[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 126855023
(1,5-dimethylpyrazol-3-yl)-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 86888139
(1-cyclopentyl-5-methylpyrazol-4-yl)-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 120949755
(7-fluoro-2-methylquinolin-3-yl)-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 56825019
(3S)-3-methyl-4-[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]-1,4-diazepan-2-one
CID 136588045

Frequently Asked Questions

What is the IUPAC name of (1-cyclopentyl-5-methylpyrazol-4-yl)-[3-(1-methylpyrazol-4-yl)-1,4-thiazepan-4-yl]methanone?
The IUPAC name of (1-cyclopentyl-5-methylpyrazol-4-yl)-[3-(1-methylpyrazol-4-yl)-1,4-thiazepan-4-yl]methanone (CID 155954781) is (1-cyclopentyl-5-methylpyrazol-4-yl)-[3-(1-methylpyrazol-4-yl)-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for (1-cyclopentyl-5-methylpyrazol-4-yl)-[3-(1-methylpyrazol-4-yl)-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for (1-cyclopentyl-5-methylpyrazol-4-yl)-[3-(1-methylpyrazol-4-yl)-1,4-thiazepan-4-yl]methanone is Cc1c(C(=O)N2CCCSCC2c2cnn(C)c2)cnn1C1CCCC1.
What is the InChIKey of (1-cyclopentyl-5-methylpyrazol-4-yl)-[3-(1-methylpyrazol-4-yl)-1,4-thiazepan-4-yl]methanone?
The InChIKey is ODAROLZXERHRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5OS/c1-14-17(11-21-24(14)16-6-3-4-7-16)19(25)23-8-5-9-26-13-18(23)15-10-20-22(2)12-15/h10-12,16,18H,3-9,13H2,1-2H3.
What are the key properties of (1-cyclopentyl-5-methylpyrazol-4-yl)-[3-(1-methylpyrazol-4-yl)-1,4-thiazepan-4-yl]methanone?
(1-cyclopentyl-5-methylpyrazol-4-yl)-[3-(1-methylpyrazol-4-yl)-1,4-thiazepan-4-yl]methanone has a molecular weight of 373.53 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclopentyl-5-methylpyrazol-4-yl)-[3-(1-methylpyrazol-4-yl)-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 155954781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).