(6S)-1-acetyl-4-[2-(methanesulfonamido)acetyl]-N-methyl-1,4-diazepane-6-carboxamide

C12H22N4O5S — CID 124981885

IUPAC(6S)-1-acetyl-4-[2-(methanesulfonamido)acetyl]-N-methyl-1,4-diazepane-6-carboxamide
SMILESCNC(=O)[C@H]1CN(C(C)=O)CCN(C(=O)CNS(C)(=O)=O)C1
InChIInChI=1S/C12H22N4O5S/c1-9(17)15-4-5-16(8-10(7-15)12(19)13-2)11(18)6-14-22(3,20)21/h10,14H,4-8H2,1-3H3,(H,13,19)/t10-/m0/s1
InChIKeyMTGLHCDCVSPTBS-JTQLQIEISA-N
MW334.40 g/mol
LogP-2.41
Rot. Bonds4

About (6S)-1-acetyl-4-[2-(methanesulfonamido)acetyl]-N-methyl-1,4-diazepane-6-carboxamide

(6S)-1-acetyl-4-[2-(methanesulfonamido)acetyl]-N-methyl-1,4-diazepane-6-carboxamide (PubChem CID 124981885) has the molecular formula C12H22N4O5S and a molecular weight of 334.40 g/mol. Its IUPAC name is (6S)-1-acetyl-4-[2-(methanesulfonamido)acetyl]-N-methyl-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name(6S)-1-acetyl-4-[2-(methanesulfonamido)acetyl]-N-methyl-1,4-diazepane-6-carboxamide
PubChem CID124981885
Molecular FormulaC12H22N4O5S
Molecular Weight334.40 g/mol
Exact Mass334.13
IUPAC Name(6S)-1-acetyl-4-[2-(methanesulfonamido)acetyl]-N-methyl-1,4-diazepane-6-carboxamide
SMILESCNC(=O)[C@H]1CN(C(C)=O)CCN(C(=O)CNS(C)(=O)=O)C1
InChIInChI=1S/C12H22N4O5S/c1-9(17)15-4-5-16(8-10(7-15)12(19)13-2)11(18)6-14-22(3,20)21/h10,14H,4-8H2,1-3H3,(H,13,19)/t10-/m0/s1
InChIKeyMTGLHCDCVSPTBS-JTQLQIEISA-N
XLogP-2.41
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 5-2.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(6S)-1-acetyl-4-[2-(azepan-1-yl)acetyl]-N-methyl-1,4-diazepane-6-carboxamide
CID 124974127
(6R)-1-acetyl-4-(cyclopentanecarbonyl)-N-methyl-1,4-diazepane-6-carboxamide
CID 124995488
1-acetyl-N-methylpyrrolidine-3-carboxamide;ethane
CID 171808100
4-[2-(methanesulfonamido)acetyl]-N-methyl-1-(2-phenylethyl)piperazine-2-carboxamide
CID 110086102
(6R)-1-acetyl-N-methyl-4-morpholin-4-ylsulfonyl-1,4-diazepane-6-carboxamide
CID 124983384
(6R)-1-(2-ethoxyacetyl)-N-methyl-4-methylsulfonyl-1,4-diazepane-6-carboxamide
CID 124950266
(6R)-1-acetyl-N-methyl-4-[3-(3-methylpyrazol-1-yl)propanoyl]-1,4-diazepane-6-carboxamide
CID 124991942
(2R)-4-[2-(methanesulfonamido)acetyl]-N,2-dimethylmorpholine-2-carboxamide
CID 124955601
N-[2-[(5S,6S)-6-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]methanesulfonamide
CID 110159553
N-[2-[4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepan-1-yl]-2-oxoethyl]methanesulfonamide
CID 110123164
(6S)-1-acetyl-N-methyl-4-(5-methylpyrazine-2-carbonyl)-1,4-diazepane-6-carboxamide
CID 124945127
N-methyl-1-methylsulfonyl-4-(2-pyrazol-1-ylacetyl)-1,4-diazepane-6-carboxamide
CID 127245373

Frequently Asked Questions

What is the IUPAC name of (6S)-1-acetyl-4-[2-(methanesulfonamido)acetyl]-N-methyl-1,4-diazepane-6-carboxamide?
The IUPAC name of (6S)-1-acetyl-4-[2-(methanesulfonamido)acetyl]-N-methyl-1,4-diazepane-6-carboxamide (CID 124981885) is (6S)-1-acetyl-4-[2-(methanesulfonamido)acetyl]-N-methyl-1,4-diazepane-6-carboxamide.
What is the SMILES notation for (6S)-1-acetyl-4-[2-(methanesulfonamido)acetyl]-N-methyl-1,4-diazepane-6-carboxamide?
The canonical SMILES for (6S)-1-acetyl-4-[2-(methanesulfonamido)acetyl]-N-methyl-1,4-diazepane-6-carboxamide is CNC(=O)[C@H]1CN(C(C)=O)CCN(C(=O)CNS(C)(=O)=O)C1.
What is the InChIKey of (6S)-1-acetyl-4-[2-(methanesulfonamido)acetyl]-N-methyl-1,4-diazepane-6-carboxamide?
The InChIKey is MTGLHCDCVSPTBS-JTQLQIEISA-N. The full InChI is InChI=1S/C12H22N4O5S/c1-9(17)15-4-5-16(8-10(7-15)12(19)13-2)11(18)6-14-22(3,20)21/h10,14H,4-8H2,1-3H3,(H,13,19)/t10-/m0/s1.
What are the key properties of (6S)-1-acetyl-4-[2-(methanesulfonamido)acetyl]-N-methyl-1,4-diazepane-6-carboxamide?
(6S)-1-acetyl-4-[2-(methanesulfonamido)acetyl]-N-methyl-1,4-diazepane-6-carboxamide has a molecular weight of 334.40 g/mol, XLogP of -2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-acetyl-4-[2-(methanesulfonamido)acetyl]-N-methyl-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 124981885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).