N-[5-(benzenesulfonamido)-1,3,4-thiadiazol-2-yl]-2-(cyclohexylamino)-1,3-thiazole-4-carboxamide

C18H20N6O3S3 — CID 166394604

IUPACN-[5-(benzenesulfonamido)-1,3,4-thiadiazol-2-yl]-2-(cyclohexylamino)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1nnc(NS(=O)(=O)c2ccccc2)s1)c1csc(NC2CCCCC2)n1
InChIInChI=1S/C18H20N6O3S3/c25-15(14-11-28-16(20-14)19-12-7-3-1-4-8-12)21-17-22-23-18(29-17)24-30(26,27)13-9-5-2-6-10-13/h2,5-6,9-12H,1,3-4,7-8H2,(H,19,20)(H,23,24)(H,21,22,25)
InChIKeyYDDIVNCSDRFGKB-UHFFFAOYSA-N
MW464.60 g/mol
LogP3.79
Rot. Bonds7

About N-[5-(benzenesulfonamido)-1,3,4-thiadiazol-2-yl]-2-(cyclohexylamino)-1,3-thiazole-4-carboxamide

N-[5-(benzenesulfonamido)-1,3,4-thiadiazol-2-yl]-2-(cyclohexylamino)-1,3-thiazole-4-carboxamide (PubChem CID 166394604) has the molecular formula C18H20N6O3S3 and a molecular weight of 464.60 g/mol. Its IUPAC name is N-[5-(benzenesulfonamido)-1,3,4-thiadiazol-2-yl]-2-(cyclohexylamino)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-(benzenesulfonamido)-1,3,4-thiadiazol-2-yl]-2-(cyclohexylamino)-1,3-thiazole-4-carboxamide
PubChem CID166394604
Molecular FormulaC18H20N6O3S3
Molecular Weight464.60 g/mol
Exact Mass464.08
IUPAC NameN-[5-(benzenesulfonamido)-1,3,4-thiadiazol-2-yl]-2-(cyclohexylamino)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1nnc(NS(=O)(=O)c2ccccc2)s1)c1csc(NC2CCCCC2)n1
InChIInChI=1S/C18H20N6O3S3/c25-15(14-11-28-16(20-14)19-12-7-3-1-4-8-12)21-17-22-23-18(29-17)24-30(26,27)13-9-5-2-6-10-13/h2,5-6,9-12H,1,3-4,7-8H2,(H,19,20)(H,23,24)(H,21,22,25)
InChIKeyYDDIVNCSDRFGKB-UHFFFAOYSA-N
XLogP3.79
TPSA125.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-(benzenesulfonamido)-1,3,4-thiadiazol-2-yl]-2-(cyclohexylamino)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[5-(benzenesulfonamido)-1,3,4-thiadiazol-2-yl]-2-(cyclohexylamino)-1,3-thiazole-4-carboxamide (CID 166394604) is N-[5-(benzenesulfonamido)-1,3,4-thiadiazol-2-yl]-2-(cyclohexylamino)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[5-(benzenesulfonamido)-1,3,4-thiadiazol-2-yl]-2-(cyclohexylamino)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[5-(benzenesulfonamido)-1,3,4-thiadiazol-2-yl]-2-(cyclohexylamino)-1,3-thiazole-4-carboxamide is O=C(Nc1nnc(NS(=O)(=O)c2ccccc2)s1)c1csc(NC2CCCCC2)n1.
What is the InChIKey of N-[5-(benzenesulfonamido)-1,3,4-thiadiazol-2-yl]-2-(cyclohexylamino)-1,3-thiazole-4-carboxamide?
The InChIKey is YDDIVNCSDRFGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3S3/c25-15(14-11-28-16(20-14)19-12-7-3-1-4-8-12)21-17-22-23-18(29-17)24-30(26,27)13-9-5-2-6-10-13/h2,5-6,9-12H,1,3-4,7-8H2,(H,19,20)(H,23,24)(H,21,22,25).
What are the key properties of N-[5-(benzenesulfonamido)-1,3,4-thiadiazol-2-yl]-2-(cyclohexylamino)-1,3-thiazole-4-carboxamide?
N-[5-(benzenesulfonamido)-1,3,4-thiadiazol-2-yl]-2-(cyclohexylamino)-1,3-thiazole-4-carboxamide has a molecular weight of 464.60 g/mol, XLogP of 3.79, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(benzenesulfonamido)-1,3,4-thiadiazol-2-yl]-2-(cyclohexylamino)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 166394604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).