(3S)-N-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-3-methylsulfanylazepane-1-carboxamide

C17H34N4OS — CID 97246357

IUPAC(3S)-N-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-3-methylsulfanylazepane-1-carboxamide
SMILESCS[C@H]1CCCCN(C(=O)NCCN2CCC(N(C)C)CC2)C1
InChIInChI=1S/C17H34N4OS/c1-19(2)15-7-11-20(12-8-15)13-9-18-17(22)21-10-5-4-6-16(14-21)23-3/h15-16H,4-14H2,1-3H3,(H,18,22)/t16-/m0/s1
InChIKeyDXGHUYNJFVOMES-INIZCTEOSA-N
MW342.55 g/mol
LogP1.94
Rot. Bonds5

About (3S)-N-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-3-methylsulfanylazepane-1-carboxamide

(3S)-N-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-3-methylsulfanylazepane-1-carboxamide (PubChem CID 97246357) has the molecular formula C17H34N4OS and a molecular weight of 342.55 g/mol. Its IUPAC name is (3S)-N-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-3-methylsulfanylazepane-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-3-methylsulfanylazepane-1-carboxamide
PubChem CID97246357
Molecular FormulaC17H34N4OS
Molecular Weight342.55 g/mol
Exact Mass342.25
IUPAC Name(3S)-N-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-3-methylsulfanylazepane-1-carboxamide
SMILESCS[C@H]1CCCCN(C(=O)NCCN2CCC(N(C)C)CC2)C1
InChIInChI=1S/C17H34N4OS/c1-19(2)15-7-11-20(12-8-15)13-9-18-17(22)21-10-5-4-6-16(14-21)23-3/h15-16H,4-14H2,1-3H3,(H,18,22)/t16-/m0/s1
InChIKeyDXGHUYNJFVOMES-INIZCTEOSA-N
XLogP1.94
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.55
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-methylsulfanylazepane-1-carbonyl)amino]propanoic acid
CID 122018468
(3S)-N-(2-anilino-2-oxoethyl)-3-methylsulfanylazepane-1-carboxamide
CID 129380897
1-(2-piperidin-1-ylethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 55149905
2-(3-methylsulfanylazepan-1-yl)-2-oxoacetic acid
CID 130639167
(2S)-2-amino-N-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]butanamide
CID 119895445
(3R)-N-[(1-cyclopentylpyrazol-3-yl)methyl]-3-methylsulfanylazepane-1-carboxamide
CID 124573040
N-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrrolidine-2-carboxamide
CID 119895451
(2S)-2-amino-4-[[4-(dimethylamino)piperidine-1-carbonyl]amino]butanoic acid
CID 67154382
1-(2-piperazin-1-ylethylcarbamoyl)piperidine-3-carboxylic acid
CID 61408074
(3R)-1-(2-morpholin-4-ylethylcarbamoyl)piperidine-3-carboxylic acid
CID 81120691
1-(1-cyclohexyl-1,2,4-triazol-3-yl)-3-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]urea
CID 126788341
1-benzyl-N-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]piperidine-4-carboxamide
CID 136512544

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-3-methylsulfanylazepane-1-carboxamide?
The IUPAC name of (3S)-N-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-3-methylsulfanylazepane-1-carboxamide (CID 97246357) is (3S)-N-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-3-methylsulfanylazepane-1-carboxamide.
What is the SMILES notation for (3S)-N-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-3-methylsulfanylazepane-1-carboxamide?
The canonical SMILES for (3S)-N-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-3-methylsulfanylazepane-1-carboxamide is CS[C@H]1CCCCN(C(=O)NCCN2CCC(N(C)C)CC2)C1.
What is the InChIKey of (3S)-N-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-3-methylsulfanylazepane-1-carboxamide?
The InChIKey is DXGHUYNJFVOMES-INIZCTEOSA-N. The full InChI is InChI=1S/C17H34N4OS/c1-19(2)15-7-11-20(12-8-15)13-9-18-17(22)21-10-5-4-6-16(14-21)23-3/h15-16H,4-14H2,1-3H3,(H,18,22)/t16-/m0/s1.
What are the key properties of (3S)-N-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-3-methylsulfanylazepane-1-carboxamide?
(3S)-N-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-3-methylsulfanylazepane-1-carboxamide has a molecular weight of 342.55 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-3-methylsulfanylazepane-1-carboxamide is sourced from PubChem (CID 97246357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).