2,2-dimethyl-3-[[(5R)-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]propanamide

C15H22N2OS — CID 99853780

IUPAC2,2-dimethyl-3-[[(5R)-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]propanamide
SMILESCC(C)(CN[C@@H]1CCCSc2ccccc21)C(N)=O
InChIInChI=1S/C15H22N2OS/c1-15(2,14(16)18)10-17-12-7-5-9-19-13-8-4-3-6-11(12)13/h3-4,6,8,12,17H,5,7,9-10H2,1-2H3,(H2,16,18)/t12-/m1/s1
InChIKeyQWQGPWJQKDTPEB-GFCCVEGCSA-N
MW278.42 g/mol
LogP2.71
Rot. Bonds4

About 2,2-dimethyl-3-[[(5R)-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]propanamide

2,2-dimethyl-3-[[(5R)-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]propanamide (PubChem CID 99853780) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[(5R)-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-3-[[(5R)-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]propanamide
PubChem CID99853780
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name2,2-dimethyl-3-[[(5R)-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]propanamide
SMILESCC(C)(CN[C@@H]1CCCSc2ccccc21)C(N)=O
InChIInChI=1S/C15H22N2OS/c1-15(2,14(16)18)10-17-12-7-5-9-19-13-8-4-3-6-11(12)13/h3-4,6,8,12,17H,5,7,9-10H2,1-2H3,(H2,16,18)/t12-/m1/s1
InChIKeyQWQGPWJQKDTPEB-GFCCVEGCSA-N
XLogP2.71
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2,2-dimethyl-3-[[(5R)-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]propanamide with MolForge

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Related Compounds

3-[[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]amino]-2,2-dimethylpropanamide
CID 99821535
2,2-dimethyl-3-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]propanamide
CID 103917146
3-(2,3-dihydro-1-benzothiophen-3-ylamino)-N,2,2-trimethylpropanamide
CID 113424278
4-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)butan-2-ol
CID 71915910
3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)-2,2-dimethylpropanamide
CID 114167217
N-(cyclopropylmethyl)-2-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)acetamide
CID 75483868
3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2,2-dimethylpropanamide
CID 114167065
2-(3,4-dihydro-2H-thiochromen-4-ylamino)acetic acid
CID 43135138
3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2,2-difluoropropan-1-ol
CID 113463339
2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-2-ethylbutanamide
CID 79810400
2,2-dimethyl-3-[(4-phenylcyclohexyl)amino]propanamide
CID 103617386
2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-2-phenylpropanamide
CID 120587017

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[[(5R)-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]propanamide?
The IUPAC name of 2,2-dimethyl-3-[[(5R)-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]propanamide (CID 99853780) is 2,2-dimethyl-3-[[(5R)-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]propanamide.
What is the SMILES notation for 2,2-dimethyl-3-[[(5R)-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]propanamide?
The canonical SMILES for 2,2-dimethyl-3-[[(5R)-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]propanamide is CC(C)(CN[C@@H]1CCCSc2ccccc21)C(N)=O.
What is the InChIKey of 2,2-dimethyl-3-[[(5R)-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]propanamide?
The InChIKey is QWQGPWJQKDTPEB-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-15(2,14(16)18)10-17-12-7-5-9-19-13-8-4-3-6-11(12)13/h3-4,6,8,12,17H,5,7,9-10H2,1-2H3,(H2,16,18)/t12-/m1/s1.
What are the key properties of 2,2-dimethyl-3-[[(5R)-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]propanamide?
2,2-dimethyl-3-[[(5R)-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]propanamide has a molecular weight of 278.42 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[[(5R)-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]propanamide is sourced from PubChem (CID 99853780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).