2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-(2-propan-2-yl-1,3-thiazol-5-yl)methanone

C17H26N2OS — CID 119043221

IUPAC2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-(2-propan-2-yl-1,3-thiazol-5-yl)methanone
SMILESCC(C)c1ncc(C(=O)N2CCCCC3CCCCC32)s1
InChIInChI=1S/C17H26N2OS/c1-12(2)16-18-11-15(21-16)17(20)19-10-6-5-8-13-7-3-4-9-14(13)19/h11-14H,3-10H2,1-2H3
InChIKeyZWRREJQCJQBONZ-UHFFFAOYSA-N
MW306.47 g/mol
LogP4.45
Rot. Bonds2

About 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-(2-propan-2-yl-1,3-thiazol-5-yl)methanone

2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-(2-propan-2-yl-1,3-thiazol-5-yl)methanone (PubChem CID 119043221) has the molecular formula C17H26N2OS and a molecular weight of 306.47 g/mol. Its IUPAC name is 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-(2-propan-2-yl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-(2-propan-2-yl-1,3-thiazol-5-yl)methanone
PubChem CID119043221
Molecular FormulaC17H26N2OS
Molecular Weight306.47 g/mol
Exact Mass306.18
IUPAC Name2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-(2-propan-2-yl-1,3-thiazol-5-yl)methanone
SMILESCC(C)c1ncc(C(=O)N2CCCCC3CCCCC32)s1
InChIInChI=1S/C17H26N2OS/c1-12(2)16-18-11-15(21-16)17(20)19-10-6-5-8-13-7-3-4-9-14(13)19/h11-14H,3-10H2,1-2H3
InChIKeyZWRREJQCJQBONZ-UHFFFAOYSA-N
XLogP4.45
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-(2-propan-2-yl-1,3-thiazol-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-(2-propan-2-yl-1,3-thiazol-5-yl)methanone?
The IUPAC name of 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-(2-propan-2-yl-1,3-thiazol-5-yl)methanone (CID 119043221) is 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-(2-propan-2-yl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-(2-propan-2-yl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-(2-propan-2-yl-1,3-thiazol-5-yl)methanone is CC(C)c1ncc(C(=O)N2CCCCC3CCCCC32)s1.
What is the InChIKey of 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-(2-propan-2-yl-1,3-thiazol-5-yl)methanone?
The InChIKey is ZWRREJQCJQBONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-12(2)16-18-11-15(21-16)17(20)19-10-6-5-8-13-7-3-4-9-14(13)19/h11-14H,3-10H2,1-2H3.
What are the key properties of 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-(2-propan-2-yl-1,3-thiazol-5-yl)methanone?
2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-(2-propan-2-yl-1,3-thiazol-5-yl)methanone has a molecular weight of 306.47 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-(2-propan-2-yl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 119043221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).