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

C11H16N4O4S2 — CID 118739890

IUPAC1-methylsulfonyl-4-(1,3-thiazole-5-carbonyl)-1,4-diazepane-6-carboxamide
SMILESCS(=O)(=O)N1CCN(C(=O)c2cncs2)CC(C(N)=O)C1
InChIInChI=1S/C11H16N4O4S2/c1-21(18,19)15-3-2-14(5-8(6-15)10(12)16)11(17)9-4-13-7-20-9/h4,7-8H,2-3,5-6H2,1H3,(H2,12,16)
InChIKeyBTJFYJFPVPAAPP-UHFFFAOYSA-N
MW332.41 g/mol
LogP-1.04
Rot. Bonds3

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

1-methylsulfonyl-4-(1,3-thiazole-5-carbonyl)-1,4-diazepane-6-carboxamide (PubChem CID 118739890) has the molecular formula C11H16N4O4S2 and a molecular weight of 332.41 g/mol. Its IUPAC name is 1-methylsulfonyl-4-(1,3-thiazole-5-carbonyl)-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name1-methylsulfonyl-4-(1,3-thiazole-5-carbonyl)-1,4-diazepane-6-carboxamide
PubChem CID118739890
Molecular FormulaC11H16N4O4S2
Molecular Weight332.41 g/mol
Exact Mass332.06
IUPAC Name1-methylsulfonyl-4-(1,3-thiazole-5-carbonyl)-1,4-diazepane-6-carboxamide
SMILESCS(=O)(=O)N1CCN(C(=O)c2cncs2)CC(C(N)=O)C1
InChIInChI=1S/C11H16N4O4S2/c1-21(18,19)15-3-2-14(5-8(6-15)10(12)16)11(17)9-4-13-7-20-9/h4,7-8H,2-3,5-6H2,1H3,(H2,12,16)
InChIKeyBTJFYJFPVPAAPP-UHFFFAOYSA-N
XLogP-1.04
TPSA113.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 5-1.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-tert-butyl-N-[2-(methanesulfonamido)ethyl]-1,3-thiazole-5-carboxamide
CID 47404403
2-tert-butyl-N-(2-sulfamoylethyl)-1,3-thiazole-5-carboxamide
CID 47925770
2-[4-(2-Tert-butyl-1,3-thiazole-5-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 48171757
N-(2-ethylsulfonylethyl)-2-methyl-1,3-thiazole-5-carboxamide
CID 60231579
2-propyl-N-(2-sulfamoylpropyl)-1,3-thiazole-5-carboxamide
CID 75396908
N-tert-butyl-2-ethylsulfonyl-1,3-thiazole-5-carboxamide
CID 21391952
2-Ethylsulfonyl-5-(5-methylhex-3-ynylaminocarbonyl)thiazole
CID 21391982
N-ethyl-2-methyl-N-(2-sulfamoylethyl)-1,3-thiazole-5-carboxamide
CID 57702023
N-[2-(acetylsulfamoyl)ethyl]-1,3-thiazole-5-carboxamide
CID 90085556
N-[2-(2-methylpropanoylsulfamoyl)ethyl]-1,3-thiazole-5-carboxamide
CID 118535443
N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1,3-thiazole-5-carboxamide
CID 176373501
(2-Ethyl-1,3-thiazol-5-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 47426920

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-(1,3-thiazole-5-carbonyl)-1,4-diazepane-6-carboxamide?
The IUPAC name of 1-methylsulfonyl-4-(1,3-thiazole-5-carbonyl)-1,4-diazepane-6-carboxamide (CID 118739890) is 1-methylsulfonyl-4-(1,3-thiazole-5-carbonyl)-1,4-diazepane-6-carboxamide.
What is the SMILES notation for 1-methylsulfonyl-4-(1,3-thiazole-5-carbonyl)-1,4-diazepane-6-carboxamide?
The canonical SMILES for 1-methylsulfonyl-4-(1,3-thiazole-5-carbonyl)-1,4-diazepane-6-carboxamide is CS(=O)(=O)N1CCN(C(=O)c2cncs2)CC(C(N)=O)C1.
What is the InChIKey of 1-methylsulfonyl-4-(1,3-thiazole-5-carbonyl)-1,4-diazepane-6-carboxamide?
The InChIKey is BTJFYJFPVPAAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4S2/c1-21(18,19)15-3-2-14(5-8(6-15)10(12)16)11(17)9-4-13-7-20-9/h4,7-8H,2-3,5-6H2,1H3,(H2,12,16).
What are the key properties of 1-methylsulfonyl-4-(1,3-thiazole-5-carbonyl)-1,4-diazepane-6-carboxamide?
1-methylsulfonyl-4-(1,3-thiazole-5-carbonyl)-1,4-diazepane-6-carboxamide has a molecular weight of 332.41 g/mol, XLogP of -1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-(1,3-thiazole-5-carbonyl)-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 118739890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).