N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide

C19H14F2N6OS — CID 43987357

IUPACN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide
SMILESO=C(c1nnc2n1CCC2)N(Cc1ccccn1)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C19H14F2N6OS/c20-11-8-13(21)16-14(9-11)29-19(23-16)27(10-12-4-1-2-6-22-12)18(28)17-25-24-15-5-3-7-26(15)17/h1-2,4,6,8-9H,3,5,7,10H2
InChIKeyQQDXHEWWTJPKFF-UHFFFAOYSA-N
MW412.43 g/mol
LogP3.35
Rot. Bonds4

About N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide (PubChem CID 43987357) has the molecular formula C19H14F2N6OS and a molecular weight of 412.43 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide.

Molecular Properties

Compound NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide
PubChem CID43987357
Molecular FormulaC19H14F2N6OS
Molecular Weight412.43 g/mol
Exact Mass412.09
IUPAC NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide
SMILESO=C(c1nnc2n1CCC2)N(Cc1ccccn1)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C19H14F2N6OS/c20-11-8-13(21)16-14(9-11)29-19(23-16)27(10-12-4-1-2-6-22-12)18(28)17-25-24-15-5-3-7-26(15)17/h1-2,4,6,8-9H,3,5,7,10H2
InChIKeyQQDXHEWWTJPKFF-UHFFFAOYSA-N
XLogP3.35
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide with MolForge

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Related Compounds

N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide
CID 43987301
N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide
CID 43987021
N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide
CID 43987637
5-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 41056142
4-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41056164
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18582166
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-9H-xanthene-9-carboxamide
CID 43986910
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 41056122
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-ethylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
CID 41047474
2-(1,3-benzodioxol-5-yl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41108315
(E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 40699752
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43987341

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide?
The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide (CID 43987357) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide.
What is the SMILES notation for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide?
The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide is O=C(c1nnc2n1CCC2)N(Cc1ccccn1)c1nc2c(F)cc(F)cc2s1.
What is the InChIKey of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide?
The InChIKey is QQDXHEWWTJPKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N6OS/c20-11-8-13(21)16-14(9-11)29-19(23-16)27(10-12-4-1-2-6-22-12)18(28)17-25-24-15-5-3-7-26(15)17/h1-2,4,6,8-9H,3,5,7,10H2.
What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide?
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide has a molecular weight of 412.43 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide is sourced from PubChem (CID 43987357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).