N-[[5-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,2-dimethyl-5-sulfamoylbenzamide

C18H19ClN6O4S3 — CID 66663082

IUPACN-[[5-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,2-dimethyl-5-sulfamoylbenzamide
SMILESCc1ccc(S(N)(=O)=O)cc1C(=O)N(C)Cc1nsc(NC(=O)NCc2ccc(Cl)s2)n1
InChIInChI=1S/C18H19ClN6O4S3/c1-10-3-5-12(32(20,28)29)7-13(10)16(26)25(2)9-15-22-18(31-24-15)23-17(27)21-8-11-4-6-14(19)30-11/h3-7H,8-9H2,1-2H3,(H2,20,28,29)(H2,21,22,23,24,27)
InChIKeyXFGLBWPHSVTUKN-UHFFFAOYSA-N
MW515.04 g/mol
LogP2.80
Rot. Bonds7

About N-[[5-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,2-dimethyl-5-sulfamoylbenzamide

N-[[5-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,2-dimethyl-5-sulfamoylbenzamide (PubChem CID 66663082) has the molecular formula C18H19ClN6O4S3 and a molecular weight of 515.04 g/mol. Its IUPAC name is N-[[5-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,2-dimethyl-5-sulfamoylbenzamide.

Molecular Properties

Compound NameN-[[5-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,2-dimethyl-5-sulfamoylbenzamide
PubChem CID66663082
Molecular FormulaC18H19ClN6O4S3
Molecular Weight515.04 g/mol
Exact Mass514.03
IUPAC NameN-[[5-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,2-dimethyl-5-sulfamoylbenzamide
SMILESCc1ccc(S(N)(=O)=O)cc1C(=O)N(C)Cc1nsc(NC(=O)NCc2ccc(Cl)s2)n1
InChIInChI=1S/C18H19ClN6O4S3/c1-10-3-5-12(32(20,28)29)7-13(10)16(26)25(2)9-15-22-18(31-24-15)23-17(27)21-8-11-4-6-14(19)30-11/h3-7H,8-9H2,1-2H3,(H2,20,28,29)(H2,21,22,23,24,27)
InChIKeyXFGLBWPHSVTUKN-UHFFFAOYSA-N
XLogP2.80
TPSA147.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.04
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,2-dimethyl-5-sulfamoylbenzamide?
The IUPAC name of N-[[5-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,2-dimethyl-5-sulfamoylbenzamide (CID 66663082) is N-[[5-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,2-dimethyl-5-sulfamoylbenzamide.
What is the SMILES notation for N-[[5-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,2-dimethyl-5-sulfamoylbenzamide?
The canonical SMILES for N-[[5-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,2-dimethyl-5-sulfamoylbenzamide is Cc1ccc(S(N)(=O)=O)cc1C(=O)N(C)Cc1nsc(NC(=O)NCc2ccc(Cl)s2)n1.
What is the InChIKey of N-[[5-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,2-dimethyl-5-sulfamoylbenzamide?
The InChIKey is XFGLBWPHSVTUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6O4S3/c1-10-3-5-12(32(20,28)29)7-13(10)16(26)25(2)9-15-22-18(31-24-15)23-17(27)21-8-11-4-6-14(19)30-11/h3-7H,8-9H2,1-2H3,(H2,20,28,29)(H2,21,22,23,24,27).
What are the key properties of N-[[5-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,2-dimethyl-5-sulfamoylbenzamide?
N-[[5-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,2-dimethyl-5-sulfamoylbenzamide has a molecular weight of 515.04 g/mol, XLogP of 2.80, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,2-dimethyl-5-sulfamoylbenzamide is sourced from PubChem (CID 66663082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).