(3R,5S)-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-3,5-dimethylazepane-1-carboxamide

C18H27N3O2S — CID 124568958

IUPAC(3R,5S)-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-3,5-dimethylazepane-1-carboxamide
SMILESC[C@@H]1CCN(C(=O)Nc2ccccc2SCCC(N)=O)C[C@H](C)C1
InChIInChI=1S/C18H27N3O2S/c1-13-7-9-21(12-14(2)11-13)18(23)20-15-5-3-4-6-16(15)24-10-8-17(19)22/h3-6,13-14H,7-12H2,1-2H3,(H2,19,22)(H,20,23)/t13-,14-/m1/s1
InChIKeyNHPFLZSZTXUSCL-ZIAGYGMSSA-N
MW349.50 g/mol
LogP3.55
Rot. Bonds5

About (3R,5S)-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-3,5-dimethylazepane-1-carboxamide

(3R,5S)-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-3,5-dimethylazepane-1-carboxamide (PubChem CID 124568958) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is (3R,5S)-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-3,5-dimethylazepane-1-carboxamide.

Molecular Properties

Compound Name(3R,5S)-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-3,5-dimethylazepane-1-carboxamide
PubChem CID124568958
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name(3R,5S)-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-3,5-dimethylazepane-1-carboxamide
SMILESC[C@@H]1CCN(C(=O)Nc2ccccc2SCCC(N)=O)C[C@H](C)C1
InChIInChI=1S/C18H27N3O2S/c1-13-7-9-21(12-14(2)11-13)18(23)20-15-5-3-4-6-16(15)24-10-8-17(19)22/h3-6,13-14H,7-12H2,1-2H3,(H2,19,22)(H,20,23)/t13-,14-/m1/s1
InChIKeyNHPFLZSZTXUSCL-ZIAGYGMSSA-N
XLogP3.55
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[2-(3-amino-3-oxopropyl)sulfanylphenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102324
(3R,5S)-3,5-dimethyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-1-carboxamide
CID 51945547
N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-4-(furan-2-carbonyl)piperazine-1-carboxamide
CID 56557256
N-[2-(2-cyanopropylsulfanyl)phenyl]-3-methylpyrrolidine-1-carboxamide
CID 86900806
3-[2-[[1-(2-ethylbutanoyl)piperidin-4-yl]carbamoylamino]phenyl]sulfanylpropanamide
CID 56557001
(3S)-3-methyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-1-carboxamide
CID 51945551
N-[2-(difluoromethylsulfanyl)phenyl]-4-methylpiperidine-1-carboxamide
CID 115581860
(2S,4S)-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-2-methylpiperidine-4-carboxamide
CID 120630815
3-acetamido-N-(2-propylsulfanylphenyl)pyrrolidine-1-carboxamide
CID 72885788
N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-4-pyridin-3-ylsulfonylpiperazine-1-carboxamide
CID 56586770
3-amino-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-2-methylbutanamide
CID 120500378
(3R,5R)-N-(2-chlorophenyl)-3,5-dimethylpiperidine-1-carboxamide
CID 40638803

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-3,5-dimethylazepane-1-carboxamide?
The IUPAC name of (3R,5S)-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-3,5-dimethylazepane-1-carboxamide (CID 124568958) is (3R,5S)-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-3,5-dimethylazepane-1-carboxamide.
What is the SMILES notation for (3R,5S)-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-3,5-dimethylazepane-1-carboxamide?
The canonical SMILES for (3R,5S)-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-3,5-dimethylazepane-1-carboxamide is C[C@@H]1CCN(C(=O)Nc2ccccc2SCCC(N)=O)C[C@H](C)C1.
What is the InChIKey of (3R,5S)-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-3,5-dimethylazepane-1-carboxamide?
The InChIKey is NHPFLZSZTXUSCL-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-13-7-9-21(12-14(2)11-13)18(23)20-15-5-3-4-6-16(15)24-10-8-17(19)22/h3-6,13-14H,7-12H2,1-2H3,(H2,19,22)(H,20,23)/t13-,14-/m1/s1.
What are the key properties of (3R,5S)-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-3,5-dimethylazepane-1-carboxamide?
(3R,5S)-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-3,5-dimethylazepane-1-carboxamide has a molecular weight of 349.50 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-3,5-dimethylazepane-1-carboxamide is sourced from PubChem (CID 124568958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).