N-[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(methanesulfonamido)-4-methylbenzamide

C21H26N4O3S2 — CID 25331187

IUPACN-[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(methanesulfonamido)-4-methylbenzamide
SMILESCCCn1c(C)cc(-c2csc(NC(=O)c3ccc(C)c(NS(C)(=O)=O)c3)n2)c1C
InChIInChI=1S/C21H26N4O3S2/c1-6-9-25-14(3)10-17(15(25)4)19-12-29-21(22-19)23-20(26)16-8-7-13(2)18(11-16)24-30(5,27)28/h7-8,10-12,24H,6,9H2,1-5H3,(H,22,23,26)
InChIKeyQSIUHYFPRBZLSZ-UHFFFAOYSA-N
MW446.60 g/mol
LogP4.57
Rot. Bonds7

About N-[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(methanesulfonamido)-4-methylbenzamide

N-[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(methanesulfonamido)-4-methylbenzamide (PubChem CID 25331187) has the molecular formula C21H26N4O3S2 and a molecular weight of 446.60 g/mol. Its IUPAC name is N-[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(methanesulfonamido)-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(methanesulfonamido)-4-methylbenzamide
PubChem CID25331187
Molecular FormulaC21H26N4O3S2
Molecular Weight446.60 g/mol
Exact Mass446.14
IUPAC NameN-[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(methanesulfonamido)-4-methylbenzamide
SMILESCCCn1c(C)cc(-c2csc(NC(=O)c3ccc(C)c(NS(C)(=O)=O)c3)n2)c1C
InChIInChI=1S/C21H26N4O3S2/c1-6-9-25-14(3)10-17(15(25)4)19-12-29-21(22-19)23-20(26)16-8-7-13(2)18(11-16)24-30(5,27)28/h7-8,10-12,24H,6,9H2,1-5H3,(H,22,23,26)
InChIKeyQSIUHYFPRBZLSZ-UHFFFAOYSA-N
XLogP4.57
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(methanesulfonamido)-4-methylbenzamide?
The IUPAC name of N-[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(methanesulfonamido)-4-methylbenzamide (CID 25331187) is N-[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(methanesulfonamido)-4-methylbenzamide.
What is the SMILES notation for N-[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(methanesulfonamido)-4-methylbenzamide?
The canonical SMILES for N-[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(methanesulfonamido)-4-methylbenzamide is CCCn1c(C)cc(-c2csc(NC(=O)c3ccc(C)c(NS(C)(=O)=O)c3)n2)c1C.
What is the InChIKey of N-[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(methanesulfonamido)-4-methylbenzamide?
The InChIKey is QSIUHYFPRBZLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S2/c1-6-9-25-14(3)10-17(15(25)4)19-12-29-21(22-19)23-20(26)16-8-7-13(2)18(11-16)24-30(5,27)28/h7-8,10-12,24H,6,9H2,1-5H3,(H,22,23,26).
What are the key properties of N-[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(methanesulfonamido)-4-methylbenzamide?
N-[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(methanesulfonamido)-4-methylbenzamide has a molecular weight of 446.60 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(methanesulfonamido)-4-methylbenzamide is sourced from PubChem (CID 25331187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).