[3-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone

C22H28N4OS — CID 59755905

IUPAC[3-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
SMILESCc1ccc(C(=O)N2CCC(c3nc4c(s3)CCN(C3CCC3)CC4)C2)cn1
InChIInChI=1S/C22H28N4OS/c1-15-5-6-16(13-23-15)22(27)26-10-7-17(14-26)21-24-19-8-11-25(18-3-2-4-18)12-9-20(19)28-21/h5-6,13,17-18H,2-4,7-12,14H2,1H3
InChIKeyYYFHICBSQKCHMO-UHFFFAOYSA-N
MW396.56 g/mol
LogP3.43
Rot. Bonds3

About [3-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone

[3-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone (PubChem CID 59755905) has the molecular formula C22H28N4OS and a molecular weight of 396.56 g/mol. Its IUPAC name is [3-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[3-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
PubChem CID59755905
Molecular FormulaC22H28N4OS
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC Name[3-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
SMILESCc1ccc(C(=O)N2CCC(c3nc4c(s3)CCN(C3CCC3)CC4)C2)cn1
InChIInChI=1S/C22H28N4OS/c1-15-5-6-16(13-23-15)22(27)26-10-7-17(14-26)21-24-19-8-11-25(18-3-2-4-18)12-9-20(19)28-21/h5-6,13,17-18H,2-4,7-12,14H2,1H3
InChIKeyYYFHICBSQKCHMO-UHFFFAOYSA-N
XLogP3.43
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone with MolForge

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Related Compounds

[4-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone
CID 68824394
(6-methyl-3-pyridinyl)-(3-methylpyrrolidin-1-yl)methanone
CID 144534976
pyridin-3-yl-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 110289978
[(3R)-3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 95585981
[5-[4-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)piperidin-1-yl]-2-pyridinyl]-imidazol-1-ylmethanone
CID 59755866
(6-methyl-3-pyridinyl)-[(3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 124996228
methyl 4-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)benzoate
CID 59755909
6-(4-methylcyclohexyl)-2-[1-(6-methylpyridine-3-carbonyl)piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796146
(6-methyl-3-pyridinyl)-[(3S)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone
CID 129418311
[3-(methylamino)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;dihydrochloride
CID 119413830
(3,4-difluorophenyl)-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 110289983
(3R)-N-cyclopropyl-1-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
CID 95415295

Frequently Asked Questions

What is the IUPAC name of [3-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone?
The IUPAC name of [3-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone (CID 59755905) is [3-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone.
What is the SMILES notation for [3-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone?
The canonical SMILES for [3-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone is Cc1ccc(C(=O)N2CCC(c3nc4c(s3)CCN(C3CCC3)CC4)C2)cn1.
What is the InChIKey of [3-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone?
The InChIKey is YYFHICBSQKCHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4OS/c1-15-5-6-16(13-23-15)22(27)26-10-7-17(14-26)21-24-19-8-11-25(18-3-2-4-18)12-9-20(19)28-21/h5-6,13,17-18H,2-4,7-12,14H2,1H3.
What are the key properties of [3-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone?
[3-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone has a molecular weight of 396.56 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 59755905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).