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

C22H31N5OS — CID 68824977

IUPAC[4-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)piperidin-1-yl]-(1,4-dimethylpyrazol-3-yl)methanone
SMILESCc1cn(C)nc1C(=O)N1CCC(c2nc3c(s2)CCN(C2CCC2)CC3)CC1
InChIInChI=1S/C22H31N5OS/c1-15-14-25(2)24-20(15)22(28)27-10-6-16(7-11-27)21-23-18-8-12-26(17-4-3-5-17)13-9-19(18)29-21/h14,16-17H,3-13H2,1-2H3
InChIKeyLZCVMFHNCFEQBN-UHFFFAOYSA-N
MW413.59 g/mol
LogP3.16
Rot. Bonds3

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

[4-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)piperidin-1-yl]-(1,4-dimethylpyrazol-3-yl)methanone (PubChem CID 68824977) has the molecular formula C22H31N5OS and a molecular weight of 413.59 g/mol. Its IUPAC name is [4-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)piperidin-1-yl]-(1,4-dimethylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)piperidin-1-yl]-(1,4-dimethylpyrazol-3-yl)methanone
PubChem CID68824977
Molecular FormulaC22H31N5OS
Molecular Weight413.59 g/mol
Exact Mass413.22
IUPAC Name[4-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)piperidin-1-yl]-(1,4-dimethylpyrazol-3-yl)methanone
SMILESCc1cn(C)nc1C(=O)N1CCC(c2nc3c(s2)CCN(C2CCC2)CC3)CC1
InChIInChI=1S/C22H31N5OS/c1-15-14-25(2)24-20(15)22(28)27-10-6-16(7-11-27)21-23-18-8-12-26(17-4-3-5-17)13-9-19(18)29-21/h14,16-17H,3-13H2,1-2H3
InChIKeyLZCVMFHNCFEQBN-UHFFFAOYSA-N
XLogP3.16
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [4-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)piperidin-1-yl]-(1,4-dimethylpyrazol-3-yl)methanone?
The IUPAC name of [4-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)piperidin-1-yl]-(1,4-dimethylpyrazol-3-yl)methanone (CID 68824977) is [4-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)piperidin-1-yl]-(1,4-dimethylpyrazol-3-yl)methanone.
What is the SMILES notation for [4-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)piperidin-1-yl]-(1,4-dimethylpyrazol-3-yl)methanone?
The canonical SMILES for [4-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)piperidin-1-yl]-(1,4-dimethylpyrazol-3-yl)methanone is Cc1cn(C)nc1C(=O)N1CCC(c2nc3c(s2)CCN(C2CCC2)CC3)CC1.
What is the InChIKey of [4-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)piperidin-1-yl]-(1,4-dimethylpyrazol-3-yl)methanone?
The InChIKey is LZCVMFHNCFEQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5OS/c1-15-14-25(2)24-20(15)22(28)27-10-6-16(7-11-27)21-23-18-8-12-26(17-4-3-5-17)13-9-19(18)29-21/h14,16-17H,3-13H2,1-2H3.
What are the key properties of [4-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)piperidin-1-yl]-(1,4-dimethylpyrazol-3-yl)methanone?
[4-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)piperidin-1-yl]-(1,4-dimethylpyrazol-3-yl)methanone has a molecular weight of 413.59 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)piperidin-1-yl]-(1,4-dimethylpyrazol-3-yl)methanone is sourced from PubChem (CID 68824977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).