(6S)-N-methyl-1-methylsulfonyl-4-(1,3-thiazole-5-carbonyl)-1,4-diazepane-6-carboxamide

C12H18N4O4S2 — CID 125005490

IUPAC(6S)-N-methyl-1-methylsulfonyl-4-(1,3-thiazole-5-carbonyl)-1,4-diazepane-6-carboxamide
SMILESCNC(=O)[C@H]1CN(C(=O)c2cncs2)CCN(S(C)(=O)=O)C1
InChIInChI=1S/C12H18N4O4S2/c1-13-11(17)9-6-15(12(18)10-5-14-8-21-10)3-4-16(7-9)22(2,19)20/h5,8-9H,3-4,6-7H2,1-2H3,(H,13,17)/t9-/m0/s1
InChIKeyTZSBAODIUITGEA-VIFPVBQESA-N
MW346.43 g/mol
LogP-0.78
Rot. Bonds3

About (6S)-N-methyl-1-methylsulfonyl-4-(1,3-thiazole-5-carbonyl)-1,4-diazepane-6-carboxamide

(6S)-N-methyl-1-methylsulfonyl-4-(1,3-thiazole-5-carbonyl)-1,4-diazepane-6-carboxamide (PubChem CID 125005490) has the molecular formula C12H18N4O4S2 and a molecular weight of 346.43 g/mol. Its IUPAC name is (6S)-N-methyl-1-methylsulfonyl-4-(1,3-thiazole-5-carbonyl)-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name(6S)-N-methyl-1-methylsulfonyl-4-(1,3-thiazole-5-carbonyl)-1,4-diazepane-6-carboxamide
PubChem CID125005490
Molecular FormulaC12H18N4O4S2
Molecular Weight346.43 g/mol
Exact Mass346.08
IUPAC Name(6S)-N-methyl-1-methylsulfonyl-4-(1,3-thiazole-5-carbonyl)-1,4-diazepane-6-carboxamide
SMILESCNC(=O)[C@H]1CN(C(=O)c2cncs2)CCN(S(C)(=O)=O)C1
InChIInChI=1S/C12H18N4O4S2/c1-13-11(17)9-6-15(12(18)10-5-14-8-21-10)3-4-16(7-9)22(2,19)20/h5,8-9H,3-4,6-7H2,1-2H3,(H,13,17)/t9-/m0/s1
InChIKeyTZSBAODIUITGEA-VIFPVBQESA-N
XLogP-0.78
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-1-methylsulfonyl-4-(2-pyrazol-1-ylacetyl)-1,4-diazepane-6-carboxamide
CID 127245373
(6R)-1-(2-ethoxyacetyl)-N-methyl-4-methylsulfonyl-1,4-diazepane-6-carboxamide
CID 124950266
1-acetyl-N-methyl-4-(1,3-thiazol-5-ylmethyl)-1,4-diazepane-6-carboxamide
CID 127247929
(6S)-N-methyl-1-[(2-methylpyrimidin-5-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide
CID 124942328
1-(5-methylpyrazine-2-carbonyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide
CID 175652203
(6R)-1-methylsulfonyl-4-(3-methylthiophene-2-carbonyl)-1,4-diazepane-6-carboxamide
CID 125027018
1-[(2R)-2-phenyl-4-(1,3-thiazole-5-carbonyl)piperazin-1-yl]ethanone
CID 125020144
1-[1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]piperidin-2-one
CID 166186927
N,1-dimethyl-4-(5-methylthiophene-2-carbonyl)-1,4-diazepane-6-carboxamide
CID 110098408
(6R)-1-acetyl-N-methyl-4-morpholin-4-ylsulfonyl-1,4-diazepane-6-carboxamide
CID 124983384
(6S)-1-acetyl-N-methyl-4-(5-methylpyrazine-2-carbonyl)-1,4-diazepane-6-carboxamide
CID 124945127
piperidin-1-yl-[(2S)-1-(1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]methanone
CID 118766603

Frequently Asked Questions

What is the IUPAC name of (6S)-N-methyl-1-methylsulfonyl-4-(1,3-thiazole-5-carbonyl)-1,4-diazepane-6-carboxamide?
The IUPAC name of (6S)-N-methyl-1-methylsulfonyl-4-(1,3-thiazole-5-carbonyl)-1,4-diazepane-6-carboxamide (CID 125005490) is (6S)-N-methyl-1-methylsulfonyl-4-(1,3-thiazole-5-carbonyl)-1,4-diazepane-6-carboxamide.
What is the SMILES notation for (6S)-N-methyl-1-methylsulfonyl-4-(1,3-thiazole-5-carbonyl)-1,4-diazepane-6-carboxamide?
The canonical SMILES for (6S)-N-methyl-1-methylsulfonyl-4-(1,3-thiazole-5-carbonyl)-1,4-diazepane-6-carboxamide is CNC(=O)[C@H]1CN(C(=O)c2cncs2)CCN(S(C)(=O)=O)C1.
What is the InChIKey of (6S)-N-methyl-1-methylsulfonyl-4-(1,3-thiazole-5-carbonyl)-1,4-diazepane-6-carboxamide?
The InChIKey is TZSBAODIUITGEA-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18N4O4S2/c1-13-11(17)9-6-15(12(18)10-5-14-8-21-10)3-4-16(7-9)22(2,19)20/h5,8-9H,3-4,6-7H2,1-2H3,(H,13,17)/t9-/m0/s1.
What are the key properties of (6S)-N-methyl-1-methylsulfonyl-4-(1,3-thiazole-5-carbonyl)-1,4-diazepane-6-carboxamide?
(6S)-N-methyl-1-methylsulfonyl-4-(1,3-thiazole-5-carbonyl)-1,4-diazepane-6-carboxamide has a molecular weight of 346.43 g/mol, XLogP of -0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-methyl-1-methylsulfonyl-4-(1,3-thiazole-5-carbonyl)-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 125005490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).