(6S)-N-methyl-1-[(2-methylpyrimidin-5-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide

C14H23N5O3S — CID 124942328

IUPAC(6S)-N-methyl-1-[(2-methylpyrimidin-5-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide
SMILESCNC(=O)[C@H]1CN(Cc2cnc(C)nc2)CCN(S(C)(=O)=O)C1
InChIInChI=1S/C14H23N5O3S/c1-11-16-6-12(7-17-11)8-18-4-5-19(23(3,21)22)10-13(9-18)14(20)15-2/h6-7,13H,4-5,8-10H2,1-3H3,(H,15,20)/t13-/m0/s1
InChIKeyATXSZHKOYMAYFX-ZDUSSCGKSA-N
MW341.44 g/mol
LogP-0.78
Rot. Bonds4

About (6S)-N-methyl-1-[(2-methylpyrimidin-5-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide

(6S)-N-methyl-1-[(2-methylpyrimidin-5-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide (PubChem CID 124942328) has the molecular formula C14H23N5O3S and a molecular weight of 341.44 g/mol. Its IUPAC name is (6S)-N-methyl-1-[(2-methylpyrimidin-5-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name(6S)-N-methyl-1-[(2-methylpyrimidin-5-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide
PubChem CID124942328
Molecular FormulaC14H23N5O3S
Molecular Weight341.44 g/mol
Exact Mass341.15
IUPAC Name(6S)-N-methyl-1-[(2-methylpyrimidin-5-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide
SMILESCNC(=O)[C@H]1CN(Cc2cnc(C)nc2)CCN(S(C)(=O)=O)C1
InChIInChI=1S/C14H23N5O3S/c1-11-16-6-12(7-17-11)8-18-4-5-19(23(3,21)22)10-13(9-18)14(20)15-2/h6-7,13H,4-5,8-10H2,1-3H3,(H,15,20)/t13-/m0/s1
InChIKeyATXSZHKOYMAYFX-ZDUSSCGKSA-N
XLogP-0.78
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6S)-N-methyl-1-[(2-methylpyrimidin-5-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide with MolForge

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Related Compounds

1-[(2-methoxypyrimidin-5-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide
CID 110098538
(6R)-1-methylsulfonyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid
CID 98229184
(6S)-1-benzyl-4-methylsulfonyl-1,4-diazepane-6-carboxamide
CID 125022147
N-methyl-1-methylsulfonyl-4-(2-pyrazol-1-ylacetyl)-1,4-diazepane-6-carboxamide
CID 127245373
(6S)-N-methyl-1-methylsulfonyl-4-(1,3-thiazole-5-carbonyl)-1,4-diazepane-6-carboxamide
CID 125005490
N,N-dimethyl-1-methylsulfonyl-4-(pyrazin-2-ylmethyl)-1,4-diazepane-6-carboxamide
CID 110107538
(6S)-N,N-dimethyl-1-methylsulfonyl-4-(pyrazin-2-ylmethyl)-1,4-diazepane-6-carboxamide
CID 124961834
N,1-dimethyl-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,4-diazepane-6-carboxamide
CID 110107450
(6S)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide
CID 125016494
1-[(6-hydrazinyl-3-pyridinyl)methyl]-N-methylpiperidine-3-carboxamide
CID 103198148
(6S)-N,N-dimethyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide
CID 124944436
(6R)-1-(2-ethoxyacetyl)-N-methyl-4-methylsulfonyl-1,4-diazepane-6-carboxamide
CID 124950266

Frequently Asked Questions

What is the IUPAC name of (6S)-N-methyl-1-[(2-methylpyrimidin-5-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide?
The IUPAC name of (6S)-N-methyl-1-[(2-methylpyrimidin-5-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide (CID 124942328) is (6S)-N-methyl-1-[(2-methylpyrimidin-5-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide.
What is the SMILES notation for (6S)-N-methyl-1-[(2-methylpyrimidin-5-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide?
The canonical SMILES for (6S)-N-methyl-1-[(2-methylpyrimidin-5-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide is CNC(=O)[C@H]1CN(Cc2cnc(C)nc2)CCN(S(C)(=O)=O)C1.
What is the InChIKey of (6S)-N-methyl-1-[(2-methylpyrimidin-5-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide?
The InChIKey is ATXSZHKOYMAYFX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H23N5O3S/c1-11-16-6-12(7-17-11)8-18-4-5-19(23(3,21)22)10-13(9-18)14(20)15-2/h6-7,13H,4-5,8-10H2,1-3H3,(H,15,20)/t13-/m0/s1.
What are the key properties of (6S)-N-methyl-1-[(2-methylpyrimidin-5-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide?
(6S)-N-methyl-1-[(2-methylpyrimidin-5-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide has a molecular weight of 341.44 g/mol, XLogP of -0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-methyl-1-[(2-methylpyrimidin-5-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 124942328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).