N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N-[3-(dimethylamino)propyl]acetamide

C23H26N4OS — CID 10112025

IUPACN-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N-[3-(dimethylamino)propyl]acetamide
SMILESCC(=O)N(CCCN(C)C)Cc1ccc(-c2n[nH]c3c2sc2ccccc23)cc1
InChIInChI=1S/C23H26N4OS/c1-16(28)27(14-6-13-26(2)3)15-17-9-11-18(12-10-17)21-23-22(25-24-21)19-7-4-5-8-20(19)29-23/h4-5,7-12H,6,13-15H2,1-3H3,(H,24,25)
InChIKeyRABNKYUSTKRPAT-UHFFFAOYSA-N
MW406.56 g/mol
LogP4.74
Rot. Bonds7

About N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N-[3-(dimethylamino)propyl]acetamide

N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N-[3-(dimethylamino)propyl]acetamide (PubChem CID 10112025) has the molecular formula C23H26N4OS and a molecular weight of 406.56 g/mol. Its IUPAC name is N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N-[3-(dimethylamino)propyl]acetamide.

Molecular Properties

Compound NameN-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N-[3-(dimethylamino)propyl]acetamide
PubChem CID10112025
Molecular FormulaC23H26N4OS
Molecular Weight406.56 g/mol
Exact Mass406.18
IUPAC NameN-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N-[3-(dimethylamino)propyl]acetamide
SMILESCC(=O)N(CCCN(C)C)Cc1ccc(-c2n[nH]c3c2sc2ccccc23)cc1
InChIInChI=1S/C23H26N4OS/c1-16(28)27(14-6-13-26(2)3)15-17-9-11-18(12-10-17)21-23-22(25-24-21)19-7-4-5-8-20(19)29-23/h4-5,7-12H,6,13-15H2,1-3H3,(H,24,25)
InChIKeyRABNKYUSTKRPAT-UHFFFAOYSA-N
XLogP4.74
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N-[3-(dimethylamino)propyl]acetamide?
The IUPAC name of N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N-[3-(dimethylamino)propyl]acetamide (CID 10112025) is N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N-[3-(dimethylamino)propyl]acetamide.
What is the SMILES notation for N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N-[3-(dimethylamino)propyl]acetamide?
The canonical SMILES for N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N-[3-(dimethylamino)propyl]acetamide is CC(=O)N(CCCN(C)C)Cc1ccc(-c2n[nH]c3c2sc2ccccc23)cc1.
What is the InChIKey of N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N-[3-(dimethylamino)propyl]acetamide?
The InChIKey is RABNKYUSTKRPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4OS/c1-16(28)27(14-6-13-26(2)3)15-17-9-11-18(12-10-17)21-23-22(25-24-21)19-7-4-5-8-20(19)29-23/h4-5,7-12H,6,13-15H2,1-3H3,(H,24,25).
What are the key properties of N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N-[3-(dimethylamino)propyl]acetamide?
N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N-[3-(dimethylamino)propyl]acetamide has a molecular weight of 406.56 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N-[3-(dimethylamino)propyl]acetamide is sourced from PubChem (CID 10112025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).