N,N-dimethyl-1-propyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole-5-sulfonamide

C23H29N7O2S2 — CID 30010142

IUPACN,N-dimethyl-1-propyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole-5-sulfonamide
SMILESCCCn1c(SCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2CCC)nnc1-c1ccncc1
InChIInChI=1S/C23H29N7O2S2/c1-5-13-29-20-8-7-18(34(31,32)28(3)4)15-19(20)25-21(29)16-33-23-27-26-22(30(23)14-6-2)17-9-11-24-12-10-17/h7-12,15H,5-6,13-14,16H2,1-4H3
InChIKeyLMDHIJUSDONHHO-UHFFFAOYSA-N
MW499.67 g/mol
LogP4.05
Rot. Bonds10

About N,N-dimethyl-1-propyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole-5-sulfonamide

N,N-dimethyl-1-propyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole-5-sulfonamide (PubChem CID 30010142) has the molecular formula C23H29N7O2S2 and a molecular weight of 499.67 g/mol. Its IUPAC name is N,N-dimethyl-1-propyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-1-propyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole-5-sulfonamide
PubChem CID30010142
Molecular FormulaC23H29N7O2S2
Molecular Weight499.67 g/mol
Exact Mass499.18
IUPAC NameN,N-dimethyl-1-propyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole-5-sulfonamide
SMILESCCCn1c(SCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2CCC)nnc1-c1ccncc1
InChIInChI=1S/C23H29N7O2S2/c1-5-13-29-20-8-7-18(34(31,32)28(3)4)15-19(20)25-21(29)16-33-23-27-26-22(30(23)14-6-2)17-9-11-24-12-10-17/h7-12,15H,5-6,13-14,16H2,1-4H3
InChIKeyLMDHIJUSDONHHO-UHFFFAOYSA-N
XLogP4.05
TPSA98.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.67
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N,N-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]-1-propylbenzimidazole-5-sulfonamide
CID 29114607
2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 30134426
2-[(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 55752608
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 39808490
2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 46825636
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 4875935
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 16610611
1-ethyl-N,N-dimethyl-2-[[1-(2-methylphenyl)imidazol-2-yl]sulfanylmethyl]benzimidazole-5-sulfonamide
CID 16611705
N,N-dimethyl-1-propyl-2-[(1-pyridin-3-ylethylamino)methyl]benzimidazole-5-sulfonamide
CID 112801808
1-ethyl-N,N-dimethyl-2-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]benzimidazole-5-sulfonamide
CID 112801352
2-[(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 75450782
2-[[ethyl-[(2-methylphenyl)methyl]amino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 52586748

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-propyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole-5-sulfonamide?
The IUPAC name of N,N-dimethyl-1-propyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole-5-sulfonamide (CID 30010142) is N,N-dimethyl-1-propyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole-5-sulfonamide.
What is the SMILES notation for N,N-dimethyl-1-propyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole-5-sulfonamide?
The canonical SMILES for N,N-dimethyl-1-propyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole-5-sulfonamide is CCCn1c(SCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2CCC)nnc1-c1ccncc1.
What is the InChIKey of N,N-dimethyl-1-propyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole-5-sulfonamide?
The InChIKey is LMDHIJUSDONHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O2S2/c1-5-13-29-20-8-7-18(34(31,32)28(3)4)15-19(20)25-21(29)16-33-23-27-26-22(30(23)14-6-2)17-9-11-24-12-10-17/h7-12,15H,5-6,13-14,16H2,1-4H3.
What are the key properties of N,N-dimethyl-1-propyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole-5-sulfonamide?
N,N-dimethyl-1-propyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole-5-sulfonamide has a molecular weight of 499.67 g/mol, XLogP of 4.05, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-propyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole-5-sulfonamide is sourced from PubChem (CID 30010142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).