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

C20H18ClN7O3S2 — CID 66663198

IUPACN-[[5-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,3-dimethyl-4-oxophthalazine-1-carboxamide
SMILESCN(Cc1nsc(NC(=O)NCc2ccc(Cl)s2)n1)C(=O)c1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C20H18ClN7O3S2/c1-27(18(30)16-12-5-3-4-6-13(12)17(29)28(2)25-16)10-15-23-20(33-26-15)24-19(31)22-9-11-7-8-14(21)32-11/h3-8H,9-10H2,1-2H3,(H2,22,23,24,26,31)
InChIKeyFMHJPRLQYIZGQH-UHFFFAOYSA-N
MW504.00 g/mol
LogP3.09
Rot. Bonds6

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

N-[[5-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,3-dimethyl-4-oxophthalazine-1-carboxamide (PubChem CID 66663198) has the molecular formula C20H18ClN7O3S2 and a molecular weight of 504.00 g/mol. Its IUPAC name is N-[[5-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,3-dimethyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[[5-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,3-dimethyl-4-oxophthalazine-1-carboxamide
PubChem CID66663198
Molecular FormulaC20H18ClN7O3S2
Molecular Weight504.00 g/mol
Exact Mass503.06
IUPAC NameN-[[5-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,3-dimethyl-4-oxophthalazine-1-carboxamide
SMILESCN(Cc1nsc(NC(=O)NCc2ccc(Cl)s2)n1)C(=O)c1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C20H18ClN7O3S2/c1-27(18(30)16-12-5-3-4-6-13(12)17(29)28(2)25-16)10-15-23-20(33-26-15)24-19(31)22-9-11-7-8-14(21)32-11/h3-8H,9-10H2,1-2H3,(H2,22,23,24,26,31)
InChIKeyFMHJPRLQYIZGQH-UHFFFAOYSA-N
XLogP3.09
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.00
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[[5-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,3-dimethyl-4-oxophthalazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,3-dimethyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[[5-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,3-dimethyl-4-oxophthalazine-1-carboxamide (CID 66663198) is N-[[5-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,3-dimethyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[[5-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,3-dimethyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[[5-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,3-dimethyl-4-oxophthalazine-1-carboxamide is CN(Cc1nsc(NC(=O)NCc2ccc(Cl)s2)n1)C(=O)c1nn(C)c(=O)c2ccccc12.
What is the InChIKey of N-[[5-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,3-dimethyl-4-oxophthalazine-1-carboxamide?
The InChIKey is FMHJPRLQYIZGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN7O3S2/c1-27(18(30)16-12-5-3-4-6-13(12)17(29)28(2)25-16)10-15-23-20(33-26-15)24-19(31)22-9-11-7-8-14(21)32-11/h3-8H,9-10H2,1-2H3,(H2,22,23,24,26,31).
What are the key properties of N-[[5-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,3-dimethyl-4-oxophthalazine-1-carboxamide?
N-[[5-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-N,3-dimethyl-4-oxophthalazine-1-carboxamide has a molecular weight of 504.00 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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,3-dimethyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 66663198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).