N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide

C20H26N6OS — CID 43965130

IUPACN-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide
SMILESCc1cc(C)c2sc(N(CCCN(C)C)C(=O)c3nnc4n3CCC4)nc2c1
InChIInChI=1S/C20H26N6OS/c1-13-11-14(2)17-15(12-13)21-20(28-17)26(10-6-8-24(3)4)19(27)18-23-22-16-7-5-9-25(16)18/h11-12H,5-10H2,1-4H3
InChIKeyJRFZXEQYRCJVAE-UHFFFAOYSA-N
MW398.54 g/mol
LogP3.05
Rot. Bonds6

About N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide

N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide (PubChem CID 43965130) has the molecular formula C20H26N6OS and a molecular weight of 398.54 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide
PubChem CID43965130
Molecular FormulaC20H26N6OS
Molecular Weight398.54 g/mol
Exact Mass398.19
IUPAC NameN-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide
SMILESCc1cc(C)c2sc(N(CCCN(C)C)C(=O)c3nnc4n3CCC4)nc2c1
InChIInChI=1S/C20H26N6OS/c1-13-11-14(2)17-15(12-13)21-20(28-17)26(10-6-8-24(3)4)19(27)18-23-22-16-7-5-9-25(16)18/h11-12H,5-10H2,1-4H3
InChIKeyJRFZXEQYRCJVAE-UHFFFAOYSA-N
XLogP3.05
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide
CID 41348414
N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide
CID 43964268
4-(dimethylamino)-N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 7489912
N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide;hydrochloride
CID 18564032
N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 43964237
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide
CID 43963408
N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide;hydrochloride
CID 44931160
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide
CID 43962508
N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(2,4-dimethylphenyl)acetamide
CID 41099730
2-chloro-N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44931140
N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-methylsulfanylbenzamide;hydrochloride
CID 44932092
N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
CID 41046350

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide (CID 43965130) is N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide is Cc1cc(C)c2sc(N(CCCN(C)C)C(=O)c3nnc4n3CCC4)nc2c1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide?
The InChIKey is JRFZXEQYRCJVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6OS/c1-13-11-14(2)17-15(12-13)21-20(28-17)26(10-6-8-24(3)4)19(27)18-23-22-16-7-5-9-25(16)18/h11-12H,5-10H2,1-4H3.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide?
N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide has a molecular weight of 398.54 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide is sourced from PubChem (CID 43965130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).