N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxamide

C22H23N7OS — CID 138507397

IUPACN-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3nc(N4CCCC4)sc3c2)n1
InChIInChI=1S/C22H23N7OS/c1-14(2)29-13-23-27-20(29)17-6-5-7-19(24-17)26-21(30)15-8-9-16-18(12-15)31-22(25-16)28-10-3-4-11-28/h5-9,12-14H,3-4,10-11H2,1-2H3,(H,24,26,30)
InChIKeySSBCRVGRHIRSBV-UHFFFAOYSA-N
MW433.54 g/mol
LogP4.38
Rot. Bonds5

About N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxamide

N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxamide (PubChem CID 138507397) has the molecular formula C22H23N7OS and a molecular weight of 433.54 g/mol. Its IUPAC name is N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxamide
PubChem CID138507397
Molecular FormulaC22H23N7OS
Molecular Weight433.54 g/mol
Exact Mass433.17
IUPAC NameN-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3nc(N4CCCC4)sc3c2)n1
InChIInChI=1S/C22H23N7OS/c1-14(2)29-13-23-27-20(29)17-6-5-7-19(24-17)26-21(30)15-8-9-16-18(12-15)31-22(25-16)28-10-3-4-11-28/h5-9,12-14H,3-4,10-11H2,1-2H3,(H,24,26,30)
InChIKeySSBCRVGRHIRSBV-UHFFFAOYSA-N
XLogP4.38
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxamide (CID 138507397) is N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxamide is CC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3nc(N4CCCC4)sc3c2)n1.
What is the InChIKey of N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxamide?
The InChIKey is SSBCRVGRHIRSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7OS/c1-14(2)29-13-23-27-20(29)17-6-5-7-19(24-17)26-21(30)15-8-9-16-18(12-15)31-22(25-16)28-10-3-4-11-28/h5-9,12-14H,3-4,10-11H2,1-2H3,(H,24,26,30).
What are the key properties of N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxamide?
N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxamide has a molecular weight of 433.54 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 138507397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).