N-cyclopropyl-1-oxo-7-propan-2-yl-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine

C16H23NOS — CID 61288325

IUPACN-cyclopropyl-1-oxo-7-propan-2-yl-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine
SMILESCC(C)c1ccc2c(c1)C(NC1CC1)CCCS2=O
InChIInChI=1S/C16H23NOS/c1-11(2)12-5-8-16-14(10-12)15(17-13-6-7-13)4-3-9-19(16)18/h5,8,10-11,13,15,17H,3-4,6-7,9H2,1-2H3
InChIKeyOQXRIEYIHROWPR-UHFFFAOYSA-N
MW277.43 g/mol
LogP3.50
Rot. Bonds3

About N-cyclopropyl-1-oxo-7-propan-2-yl-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine

N-cyclopropyl-1-oxo-7-propan-2-yl-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine (PubChem CID 61288325) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is N-cyclopropyl-1-oxo-7-propan-2-yl-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine.

Molecular Properties

Compound NameN-cyclopropyl-1-oxo-7-propan-2-yl-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine
PubChem CID61288325
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC NameN-cyclopropyl-1-oxo-7-propan-2-yl-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine
SMILESCC(C)c1ccc2c(c1)C(NC1CC1)CCCS2=O
InChIInChI=1S/C16H23NOS/c1-11(2)12-5-8-16-14(10-12)15(17-13-6-7-13)4-3-9-19(16)18/h5,8,10-11,13,15,17H,3-4,6-7,9H2,1-2H3
InChIKeyOQXRIEYIHROWPR-UHFFFAOYSA-N
XLogP3.50
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-cyclopropyl-1-oxo-7-propan-2-yl-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine with MolForge

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Launch Full Analysis

Related Compounds

N-cyclopropyl-1-oxo-6-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine
CID 61288722
1-oxo-6-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine
CID 61287502
N-cyclopropyl-5-propan-2-yl-2,3-dihydro-1-benzothiophen-3-amine
CID 43539299
4-[[(1S)-7-propan-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]cyclohexane-1-carboxylic acid
CID 122032353
7-chloro-1-oxo-N-propyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine
CID 61288709
9-bromo-N-cyclopropyl-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine
CID 61289512
6-tert-butyl-1-oxo-N-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine
CID 61287920
2-[4-[(7-propan-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]piperidin-1-yl]acetamide
CID 75434892
N-cyclopropyl-6,9-difluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine
CID 61287722
N-methyl-6-oxo-2,3,7,8,9,10-hexahydrothiepino[2,3-g][1,4]benzodioxin-10-amine
CID 115478789
2-cyclohexyl-1-methyl-4-propan-2-ylbenzene;2-cyclopentyl-1-methyl-4-propan-2-ylbenzene
CID 143471865
3-(cyclopropylamino)-1-(4-propan-2-ylphenyl)pyrrolidine-2,5-dione
CID 71669978

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-1-oxo-7-propan-2-yl-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine?
The IUPAC name of N-cyclopropyl-1-oxo-7-propan-2-yl-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine (CID 61288325) is N-cyclopropyl-1-oxo-7-propan-2-yl-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine.
What is the SMILES notation for N-cyclopropyl-1-oxo-7-propan-2-yl-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine?
The canonical SMILES for N-cyclopropyl-1-oxo-7-propan-2-yl-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine is CC(C)c1ccc2c(c1)C(NC1CC1)CCCS2=O.
What is the InChIKey of N-cyclopropyl-1-oxo-7-propan-2-yl-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine?
The InChIKey is OQXRIEYIHROWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS/c1-11(2)12-5-8-16-14(10-12)15(17-13-6-7-13)4-3-9-19(16)18/h5,8,10-11,13,15,17H,3-4,6-7,9H2,1-2H3.
What are the key properties of N-cyclopropyl-1-oxo-7-propan-2-yl-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine?
N-cyclopropyl-1-oxo-7-propan-2-yl-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine has a molecular weight of 277.43 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-1-oxo-7-propan-2-yl-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine is sourced from PubChem (CID 61288325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).