(3S,7aR)-7a-methyl-5-oxo-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C16H18N6O2S — CID 51948449

IUPAC(3S,7aR)-7a-methyl-5-oxo-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESC[C@@]12CCC(=O)N1[C@@H](C(=O)NCc1ccc(-n3cncn3)nc1)CS2
InChIInChI=1S/C16H18N6O2S/c1-16-5-4-14(23)22(16)12(8-25-16)15(24)19-7-11-2-3-13(18-6-11)21-10-17-9-20-21/h2-3,6,9-10,12H,4-5,7-8H2,1H3,(H,19,24)/t12-,16-/m1/s1
InChIKeyZOGTVXNRZNPHHX-MLGOLLRUSA-N
MW358.43 g/mol
LogP0.73
Rot. Bonds4

About (3S,7aR)-7a-methyl-5-oxo-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

(3S,7aR)-7a-methyl-5-oxo-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 51948449) has the molecular formula C16H18N6O2S and a molecular weight of 358.43 g/mol. Its IUPAC name is (3S,7aR)-7a-methyl-5-oxo-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name(3S,7aR)-7a-methyl-5-oxo-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID51948449
Molecular FormulaC16H18N6O2S
Molecular Weight358.43 g/mol
Exact Mass358.12
IUPAC Name(3S,7aR)-7a-methyl-5-oxo-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESC[C@@]12CCC(=O)N1[C@@H](C(=O)NCc1ccc(-n3cncn3)nc1)CS2
InChIInChI=1S/C16H18N6O2S/c1-16-5-4-14(23)22(16)12(8-25-16)15(24)19-7-11-2-3-13(18-6-11)21-10-17-9-20-21/h2-3,6,9-10,12H,4-5,7-8H2,1H3,(H,19,24)/t12-,16-/m1/s1
InChIKeyZOGTVXNRZNPHHX-MLGOLLRUSA-N
XLogP0.73
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,7aR)-7a-methyl-N-[[4-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 124733942
(3R,7aR)-7a-methyl-5-oxo-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 51942946
(3R,7aR)-7a-methyl-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 51936190
7a-methyl-5-oxo-N-(1H-pyrazol-5-ylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 51083374
7a-methyl-N-[(2-methylphenyl)methyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 43024937
7a-methyl-5-oxo-N-[(2-phenylmethoxy-4-pyridinyl)methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 47035862
1-(2,2,6,6-tetramethylpiperidin-4-yl)-3-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 167749837
(3R,7aR)-7a-methyl-5-oxo-N-(2-phenylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 26865707
(3R,7aS)-7a-methyl-5-oxo-N-propyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 94330442
1-oxo-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3,4-dihydroisochromene-3-carboxamide
CID 167781594
N-(2-hydroxypropyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 43392746
N-(2,2-difluoro-3-hydroxypropyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 104858111

Frequently Asked Questions

What is the IUPAC name of (3S,7aR)-7a-methyl-5-oxo-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of (3S,7aR)-7a-methyl-5-oxo-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 51948449) is (3S,7aR)-7a-methyl-5-oxo-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for (3S,7aR)-7a-methyl-5-oxo-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for (3S,7aR)-7a-methyl-5-oxo-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is C[C@@]12CCC(=O)N1[C@@H](C(=O)NCc1ccc(-n3cncn3)nc1)CS2.
What is the InChIKey of (3S,7aR)-7a-methyl-5-oxo-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is ZOGTVXNRZNPHHX-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H18N6O2S/c1-16-5-4-14(23)22(16)12(8-25-16)15(24)19-7-11-2-3-13(18-6-11)21-10-17-9-20-21/h2-3,6,9-10,12H,4-5,7-8H2,1H3,(H,19,24)/t12-,16-/m1/s1.
What are the key properties of (3S,7aR)-7a-methyl-5-oxo-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
(3S,7aR)-7a-methyl-5-oxo-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 358.43 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aR)-7a-methyl-5-oxo-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 51948449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).