N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-methyl-1-propylpyrazole-4-carboxamide

C20H25N5OS — CID 45188448

IUPACN-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-methyl-1-propylpyrazole-4-carboxamide
SMILESCCCn1cc(C(=O)NC2CCCN(c3nc4ccccc4s3)C2)c(C)n1
InChIInChI=1S/C20H25N5OS/c1-3-10-25-13-16(14(2)23-25)19(26)21-15-7-6-11-24(12-15)20-22-17-8-4-5-9-18(17)27-20/h4-5,8-9,13,15H,3,6-7,10-12H2,1-2H3,(H,21,26)
InChIKeyOACVPLBDEWSKAN-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.61
Rot. Bonds5

About N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-methyl-1-propylpyrazole-4-carboxamide

N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-methyl-1-propylpyrazole-4-carboxamide (PubChem CID 45188448) has the molecular formula C20H25N5OS and a molecular weight of 383.52 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-methyl-1-propylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-methyl-1-propylpyrazole-4-carboxamide
PubChem CID45188448
Molecular FormulaC20H25N5OS
Molecular Weight383.52 g/mol
Exact Mass383.18
IUPAC NameN-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-methyl-1-propylpyrazole-4-carboxamide
SMILESCCCn1cc(C(=O)NC2CCCN(c3nc4ccccc4s3)C2)c(C)n1
InChIInChI=1S/C20H25N5OS/c1-3-10-25-13-16(14(2)23-25)19(26)21-15-7-6-11-24(12-15)20-22-17-8-4-5-9-18(17)27-20/h4-5,8-9,13,15H,3,6-7,10-12H2,1-2H3,(H,21,26)
InChIKeyOACVPLBDEWSKAN-UHFFFAOYSA-N
XLogP3.61
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-methyl-1-propylpyrazole-4-carboxamide?
The IUPAC name of N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-methyl-1-propylpyrazole-4-carboxamide (CID 45188448) is N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-methyl-1-propylpyrazole-4-carboxamide.
What is the SMILES notation for N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-methyl-1-propylpyrazole-4-carboxamide?
The canonical SMILES for N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-methyl-1-propylpyrazole-4-carboxamide is CCCn1cc(C(=O)NC2CCCN(c3nc4ccccc4s3)C2)c(C)n1.
What is the InChIKey of N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-methyl-1-propylpyrazole-4-carboxamide?
The InChIKey is OACVPLBDEWSKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5OS/c1-3-10-25-13-16(14(2)23-25)19(26)21-15-7-6-11-24(12-15)20-22-17-8-4-5-9-18(17)27-20/h4-5,8-9,13,15H,3,6-7,10-12H2,1-2H3,(H,21,26).
What are the key properties of N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-methyl-1-propylpyrazole-4-carboxamide?
N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-methyl-1-propylpyrazole-4-carboxamide has a molecular weight of 383.52 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-methyl-1-propylpyrazole-4-carboxamide is sourced from PubChem (CID 45188448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).