(6S)-1-acetyl-N-methyl-4-(thiophene-3-carbonyl)-1,4-diazepane-6-carboxamide

C14H19N3O3S — CID 124951956

IUPAC(6S)-1-acetyl-N-methyl-4-(thiophene-3-carbonyl)-1,4-diazepane-6-carboxamide
SMILESCNC(=O)[C@H]1CN(C(C)=O)CCN(C(=O)c2ccsc2)C1
InChIInChI=1S/C14H19N3O3S/c1-10(18)16-4-5-17(8-12(7-16)13(19)15-2)14(20)11-3-6-21-9-11/h3,6,9,12H,4-5,7-8H2,1-2H3,(H,15,19)/t12-/m0/s1
InChIKeyDLAXOWUWXSIXDC-LBPRGKRZSA-N
MW309.39 g/mol
LogP0.41
Rot. Bonds2

About (6S)-1-acetyl-N-methyl-4-(thiophene-3-carbonyl)-1,4-diazepane-6-carboxamide

(6S)-1-acetyl-N-methyl-4-(thiophene-3-carbonyl)-1,4-diazepane-6-carboxamide (PubChem CID 124951956) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is (6S)-1-acetyl-N-methyl-4-(thiophene-3-carbonyl)-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name(6S)-1-acetyl-N-methyl-4-(thiophene-3-carbonyl)-1,4-diazepane-6-carboxamide
PubChem CID124951956
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name(6S)-1-acetyl-N-methyl-4-(thiophene-3-carbonyl)-1,4-diazepane-6-carboxamide
SMILESCNC(=O)[C@H]1CN(C(C)=O)CCN(C(=O)c2ccsc2)C1
InChIInChI=1S/C14H19N3O3S/c1-10(18)16-4-5-17(8-12(7-16)13(19)15-2)14(20)11-3-6-21-9-11/h3,6,9,12H,4-5,7-8H2,1-2H3,(H,15,19)/t12-/m0/s1
InChIKeyDLAXOWUWXSIXDC-LBPRGKRZSA-N
XLogP0.41
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(6S)-1-acetyl-4-(2H-benzotriazole-5-carbonyl)-N-methyl-1,4-diazepane-6-carboxamide
CID 125002621
(3R)-1-(thiophene-3-carbonyl)piperidine-3-carboxylic acid
CID 30044914
(6S)-1-acetyl-N-methyl-4-(5-methylpyrazine-2-carbonyl)-1,4-diazepane-6-carboxamide
CID 124945127
N,1-dimethyl-4-(5-methylthiophene-2-carbonyl)-1,4-diazepane-6-carboxamide
CID 110098408
(3aS,6aS)-2-acetyl-N-methyl-1'-(thiophene-3-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
CID 97439338
1-[3-(4-methoxyphenyl)-4-(thiophene-3-carbonyl)piperazin-1-yl]ethanone
CID 110109440
1-(4-hydroxybenzoyl)-N-methylpiperidine-3-carboxamide
CID 103875344
ethyl (3S)-1-(thiophene-3-carbonyl)piperidine-3-carboxylate
CID 81344391
(6R)-1-acetyl-4-(cyclopentanecarbonyl)-N-methyl-1,4-diazepane-6-carboxamide
CID 124995488
(6R)-1-acetyl-N-methyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,4-diazepane-6-carboxamide
CID 125021208
4-[(3S)-3-(methylcarbamoyl)piperidine-1-carbonyl]benzoic acid
CID 124674802
4-(methylamino)-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]butan-1-one
CID 60962937

Frequently Asked Questions

What is the IUPAC name of (6S)-1-acetyl-N-methyl-4-(thiophene-3-carbonyl)-1,4-diazepane-6-carboxamide?
The IUPAC name of (6S)-1-acetyl-N-methyl-4-(thiophene-3-carbonyl)-1,4-diazepane-6-carboxamide (CID 124951956) is (6S)-1-acetyl-N-methyl-4-(thiophene-3-carbonyl)-1,4-diazepane-6-carboxamide.
What is the SMILES notation for (6S)-1-acetyl-N-methyl-4-(thiophene-3-carbonyl)-1,4-diazepane-6-carboxamide?
The canonical SMILES for (6S)-1-acetyl-N-methyl-4-(thiophene-3-carbonyl)-1,4-diazepane-6-carboxamide is CNC(=O)[C@H]1CN(C(C)=O)CCN(C(=O)c2ccsc2)C1.
What is the InChIKey of (6S)-1-acetyl-N-methyl-4-(thiophene-3-carbonyl)-1,4-diazepane-6-carboxamide?
The InChIKey is DLAXOWUWXSIXDC-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-10(18)16-4-5-17(8-12(7-16)13(19)15-2)14(20)11-3-6-21-9-11/h3,6,9,12H,4-5,7-8H2,1-2H3,(H,15,19)/t12-/m0/s1.
What are the key properties of (6S)-1-acetyl-N-methyl-4-(thiophene-3-carbonyl)-1,4-diazepane-6-carboxamide?
(6S)-1-acetyl-N-methyl-4-(thiophene-3-carbonyl)-1,4-diazepane-6-carboxamide has a molecular weight of 309.39 g/mol, XLogP of 0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-acetyl-N-methyl-4-(thiophene-3-carbonyl)-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 124951956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).