(6S)-1-methylsulfonyl-4-(3-pyrrolidin-1-ylpropanoyl)-1,4-diazepane-6-carboxamide

C14H26N4O4S — CID 125014125

IUPAC(6S)-1-methylsulfonyl-4-(3-pyrrolidin-1-ylpropanoyl)-1,4-diazepane-6-carboxamide
SMILESCS(=O)(=O)N1CCN(C(=O)CCN2CCCC2)C[C@H](C(N)=O)C1
InChIInChI=1S/C14H26N4O4S/c1-23(21,22)18-9-8-17(10-12(11-18)14(15)20)13(19)4-7-16-5-2-3-6-16/h12H,2-11H2,1H3,(H2,15,20)/t12-/m0/s1
InChIKeyWJXWRYBKKGBURV-LBPRGKRZSA-N
MW346.45 g/mol
LogP-1.32
Rot. Bonds5

About (6S)-1-methylsulfonyl-4-(3-pyrrolidin-1-ylpropanoyl)-1,4-diazepane-6-carboxamide

(6S)-1-methylsulfonyl-4-(3-pyrrolidin-1-ylpropanoyl)-1,4-diazepane-6-carboxamide (PubChem CID 125014125) has the molecular formula C14H26N4O4S and a molecular weight of 346.45 g/mol. Its IUPAC name is (6S)-1-methylsulfonyl-4-(3-pyrrolidin-1-ylpropanoyl)-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name(6S)-1-methylsulfonyl-4-(3-pyrrolidin-1-ylpropanoyl)-1,4-diazepane-6-carboxamide
PubChem CID125014125
Molecular FormulaC14H26N4O4S
Molecular Weight346.45 g/mol
Exact Mass346.17
IUPAC Name(6S)-1-methylsulfonyl-4-(3-pyrrolidin-1-ylpropanoyl)-1,4-diazepane-6-carboxamide
SMILESCS(=O)(=O)N1CCN(C(=O)CCN2CCCC2)C[C@H](C(N)=O)C1
InChIInChI=1S/C14H26N4O4S/c1-23(21,22)18-9-8-17(10-12(11-18)14(15)20)13(19)4-7-16-5-2-3-6-16/h12H,2-11H2,1H3,(H2,15,20)/t12-/m0/s1
InChIKeyWJXWRYBKKGBURV-LBPRGKRZSA-N
XLogP-1.32
TPSA104.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 5-1.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methoxyacetyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide
CID 127245306
(6S)-1-methylsulfonyl-4-(2-morpholin-4-ylacetyl)-1,4-diazepane-6-carboxamide
CID 125022912
(6S)-1-methylsulfonyl-4-(oxane-4-carbonyl)-1,4-diazepane-6-carboxamide
CID 124952648
(6R)-1-methylsulfonyl-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-diazepane-6-carboxamide
CID 124965285
(3R)-1-methylsulfonylpiperidine-3-carboxamide
CID 92512001
1,3-bis(azepan-1-yl)propan-1-one
CID 109033498
1-methylsulfonyl-4-(2-phenylethyl)-1,4-diazepane-6-carboxamide
CID 155902002
3-piperidin-1-yl-1-[4-(2-piperidin-1-ylacetyl)piperazin-1-yl]propan-1-one
CID 3021273
1-(5-methylpyrazine-2-carbonyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide
CID 175652203
(6S)-1-benzyl-4-methylsulfonyl-1,4-diazepane-6-carboxamide
CID 125022147
(6R)-1-methylsulfonyl-4-(3-methylthiophene-2-carbonyl)-1,4-diazepane-6-carboxamide
CID 125027018
4-(4-acetyl-6-carbamoyl-1,4-diazepan-1-yl)-4-oxobutanoic acid
CID 110107410

Frequently Asked Questions

What is the IUPAC name of (6S)-1-methylsulfonyl-4-(3-pyrrolidin-1-ylpropanoyl)-1,4-diazepane-6-carboxamide?
The IUPAC name of (6S)-1-methylsulfonyl-4-(3-pyrrolidin-1-ylpropanoyl)-1,4-diazepane-6-carboxamide (CID 125014125) is (6S)-1-methylsulfonyl-4-(3-pyrrolidin-1-ylpropanoyl)-1,4-diazepane-6-carboxamide.
What is the SMILES notation for (6S)-1-methylsulfonyl-4-(3-pyrrolidin-1-ylpropanoyl)-1,4-diazepane-6-carboxamide?
The canonical SMILES for (6S)-1-methylsulfonyl-4-(3-pyrrolidin-1-ylpropanoyl)-1,4-diazepane-6-carboxamide is CS(=O)(=O)N1CCN(C(=O)CCN2CCCC2)C[C@H](C(N)=O)C1.
What is the InChIKey of (6S)-1-methylsulfonyl-4-(3-pyrrolidin-1-ylpropanoyl)-1,4-diazepane-6-carboxamide?
The InChIKey is WJXWRYBKKGBURV-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H26N4O4S/c1-23(21,22)18-9-8-17(10-12(11-18)14(15)20)13(19)4-7-16-5-2-3-6-16/h12H,2-11H2,1H3,(H2,15,20)/t12-/m0/s1.
What are the key properties of (6S)-1-methylsulfonyl-4-(3-pyrrolidin-1-ylpropanoyl)-1,4-diazepane-6-carboxamide?
(6S)-1-methylsulfonyl-4-(3-pyrrolidin-1-ylpropanoyl)-1,4-diazepane-6-carboxamide has a molecular weight of 346.45 g/mol, XLogP of -1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-methylsulfonyl-4-(3-pyrrolidin-1-ylpropanoyl)-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 125014125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).