N-benzyl-5,7-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C22H22N6OS — CID 31484552

IUPACN-benzyl-5,7-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(C)n2nc(C(=O)N(Cc3ccccc3)c3nc4c(s3)CCCC4)nc2n1
InChIInChI=1S/C22H22N6OS/c1-14-12-15(2)28-21(23-14)25-19(26-28)20(29)27(13-16-8-4-3-5-9-16)22-24-17-10-6-7-11-18(17)30-22/h3-5,8-9,12H,6-7,10-11,13H2,1-2H3
InChIKeyBVTPXIQDBMBAEF-UHFFFAOYSA-N
MW418.53 g/mol
LogP3.92
Rot. Bonds4

About N-benzyl-5,7-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

N-benzyl-5,7-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 31484552) has the molecular formula C22H22N6OS and a molecular weight of 418.53 g/mol. Its IUPAC name is N-benzyl-5,7-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-5,7-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID31484552
Molecular FormulaC22H22N6OS
Molecular Weight418.53 g/mol
Exact Mass418.16
IUPAC NameN-benzyl-5,7-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(C)n2nc(C(=O)N(Cc3ccccc3)c3nc4c(s3)CCCC4)nc2n1
InChIInChI=1S/C22H22N6OS/c1-14-12-15(2)28-21(23-14)25-19(26-28)20(29)27(13-16-8-4-3-5-9-16)22-24-17-10-6-7-11-18(17)30-22/h3-5,8-9,12H,6-7,10-11,13H2,1-2H3
InChIKeyBVTPXIQDBMBAEF-UHFFFAOYSA-N
XLogP3.92
TPSA76.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-benzyl-5,7-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5,7-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-benzyl-5,7-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 31484552) is N-benzyl-5,7-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-benzyl-5,7-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-benzyl-5,7-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is Cc1cc(C)n2nc(C(=O)N(Cc3ccccc3)c3nc4c(s3)CCCC4)nc2n1.
What is the InChIKey of N-benzyl-5,7-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is BVTPXIQDBMBAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6OS/c1-14-12-15(2)28-21(23-14)25-19(26-28)20(29)27(13-16-8-4-3-5-9-16)22-24-17-10-6-7-11-18(17)30-22/h3-5,8-9,12H,6-7,10-11,13H2,1-2H3.
What are the key properties of N-benzyl-5,7-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
N-benzyl-5,7-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 418.53 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5,7-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 31484552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).