N,N-dimethyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1-propylbenzimidazole-5-sulfonamide

C22H32N6O3S — CID 34925412

IUPACN,N-dimethyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1-propylbenzimidazole-5-sulfonamide
SMILESCCCn1c(CN2CCN(Cc3cc(C)no3)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C22H32N6O3S/c1-5-8-28-21-7-6-19(32(29,30)25(3)4)14-20(21)23-22(28)16-27-11-9-26(10-12-27)15-18-13-17(2)24-31-18/h6-7,13-14H,5,8-12,15-16H2,1-4H3
InChIKeyAVSWZBASHBBKSC-UHFFFAOYSA-N
MW460.60 g/mol
LogP2.31
Rot. Bonds8

About N,N-dimethyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1-propylbenzimidazole-5-sulfonamide

N,N-dimethyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1-propylbenzimidazole-5-sulfonamide (PubChem CID 34925412) has the molecular formula C22H32N6O3S and a molecular weight of 460.60 g/mol. Its IUPAC name is N,N-dimethyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1-propylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1-propylbenzimidazole-5-sulfonamide
PubChem CID34925412
Molecular FormulaC22H32N6O3S
Molecular Weight460.60 g/mol
Exact Mass460.23
IUPAC NameN,N-dimethyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1-propylbenzimidazole-5-sulfonamide
SMILESCCCn1c(CN2CCN(Cc3cc(C)no3)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C22H32N6O3S/c1-5-8-28-21-7-6-19(32(29,30)25(3)4)14-20(21)23-22(28)16-27-11-9-26(10-12-27)15-18-13-17(2)24-31-18/h6-7,13-14H,5,8-12,15-16H2,1-4H3
InChIKeyAVSWZBASHBBKSC-UHFFFAOYSA-N
XLogP2.31
TPSA87.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1-propylbenzimidazole-5-sulfonamide?
The IUPAC name of N,N-dimethyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1-propylbenzimidazole-5-sulfonamide (CID 34925412) is N,N-dimethyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1-propylbenzimidazole-5-sulfonamide.
What is the SMILES notation for N,N-dimethyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1-propylbenzimidazole-5-sulfonamide?
The canonical SMILES for N,N-dimethyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1-propylbenzimidazole-5-sulfonamide is CCCn1c(CN2CCN(Cc3cc(C)no3)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of N,N-dimethyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1-propylbenzimidazole-5-sulfonamide?
The InChIKey is AVSWZBASHBBKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O3S/c1-5-8-28-21-7-6-19(32(29,30)25(3)4)14-20(21)23-22(28)16-27-11-9-26(10-12-27)15-18-13-17(2)24-31-18/h6-7,13-14H,5,8-12,15-16H2,1-4H3.
What are the key properties of N,N-dimethyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1-propylbenzimidazole-5-sulfonamide?
N,N-dimethyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1-propylbenzimidazole-5-sulfonamide has a molecular weight of 460.60 g/mol, XLogP of 2.31, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1-propylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 34925412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).