(3S)-2-(4-fluorophenyl)-5-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3,4-dihydropyrazole-3,5-dicarboxamide

C19H20FN5O2S — CID 36629644

IUPAC(3S)-2-(4-fluorophenyl)-5-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESC[C@H]1CCc2nc(NC(=O)C3=NN(c4ccc(F)cc4)[C@H](C(N)=O)C3)sc2C1
InChIInChI=1S/C19H20FN5O2S/c1-10-2-7-13-16(8-10)28-19(22-13)23-18(27)14-9-15(17(21)26)25(24-14)12-5-3-11(20)4-6-12/h3-6,10,15H,2,7-9H2,1H3,(H2,21,26)(H,22,23,27)/t10-,15-/m0/s1
InChIKeyDGCXHHUSTXHPKL-BONVTDFDSA-N
MW401.47 g/mol
LogP2.47
Rot. Bonds4

About (3S)-2-(4-fluorophenyl)-5-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3,4-dihydropyrazole-3,5-dicarboxamide

(3S)-2-(4-fluorophenyl)-5-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3,4-dihydropyrazole-3,5-dicarboxamide (PubChem CID 36629644) has the molecular formula C19H20FN5O2S and a molecular weight of 401.47 g/mol. Its IUPAC name is (3S)-2-(4-fluorophenyl)-5-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3,4-dihydropyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name(3S)-2-(4-fluorophenyl)-5-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3,4-dihydropyrazole-3,5-dicarboxamide
PubChem CID36629644
Molecular FormulaC19H20FN5O2S
Molecular Weight401.47 g/mol
Exact Mass401.13
IUPAC Name(3S)-2-(4-fluorophenyl)-5-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESC[C@H]1CCc2nc(NC(=O)C3=NN(c4ccc(F)cc4)[C@H](C(N)=O)C3)sc2C1
InChIInChI=1S/C19H20FN5O2S/c1-10-2-7-13-16(8-10)28-19(22-13)23-18(27)14-9-15(17(21)26)25(24-14)12-5-3-11(20)4-6-12/h3-6,10,15H,2,7-9H2,1H3,(H2,21,26)(H,22,23,27)/t10-,15-/m0/s1
InChIKeyDGCXHHUSTXHPKL-BONVTDFDSA-N
XLogP2.47
TPSA100.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-2-(4-fluorophenyl)-5-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3,4-dihydropyrazole-3,5-dicarboxamide with MolForge

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Related Compounds

(3R)-2-(4-fluorophenyl)-5-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3,4-dihydropyrazole-3,5-dicarboxamide
CID 36629629
4-fluoro-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 3621249
2,4-difluoro-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 43027585
5-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 43055844
5-fluoro-3-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide
CID 23613711
2-(4-fluorophenyl)-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
CID 7597148
2-(4-fluorophenoxy)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 17010819
5-N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
CID 56500355
5-acetyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-3-carboxamide
CID 134102072
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 5132842
2-[(4-fluorophenoxy)methyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 24672363
5-bromo-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]thiophene-2-carboxamide
CID 40820052

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(4-fluorophenyl)-5-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3,4-dihydropyrazole-3,5-dicarboxamide?
The IUPAC name of (3S)-2-(4-fluorophenyl)-5-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3,4-dihydropyrazole-3,5-dicarboxamide (CID 36629644) is (3S)-2-(4-fluorophenyl)-5-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3,4-dihydropyrazole-3,5-dicarboxamide.
What is the SMILES notation for (3S)-2-(4-fluorophenyl)-5-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3,4-dihydropyrazole-3,5-dicarboxamide?
The canonical SMILES for (3S)-2-(4-fluorophenyl)-5-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3,4-dihydropyrazole-3,5-dicarboxamide is C[C@H]1CCc2nc(NC(=O)C3=NN(c4ccc(F)cc4)[C@H](C(N)=O)C3)sc2C1.
What is the InChIKey of (3S)-2-(4-fluorophenyl)-5-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3,4-dihydropyrazole-3,5-dicarboxamide?
The InChIKey is DGCXHHUSTXHPKL-BONVTDFDSA-N. The full InChI is InChI=1S/C19H20FN5O2S/c1-10-2-7-13-16(8-10)28-19(22-13)23-18(27)14-9-15(17(21)26)25(24-14)12-5-3-11(20)4-6-12/h3-6,10,15H,2,7-9H2,1H3,(H2,21,26)(H,22,23,27)/t10-,15-/m0/s1.
What are the key properties of (3S)-2-(4-fluorophenyl)-5-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3,4-dihydropyrazole-3,5-dicarboxamide?
(3S)-2-(4-fluorophenyl)-5-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3,4-dihydropyrazole-3,5-dicarboxamide has a molecular weight of 401.47 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(4-fluorophenyl)-5-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3,4-dihydropyrazole-3,5-dicarboxamide is sourced from PubChem (CID 36629644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).