(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

C17H19N5O2S — CID 51942946

IUPAC(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
SMILESC[C@@]12CCC(=O)N1[C@H](C(=O)NCc1cccnc1-n1cccn1)CS2
InChIInChI=1S/C17H19N5O2S/c1-17-6-5-14(23)22(17)13(11-25-17)16(24)19-10-12-4-2-7-18-15(12)21-9-3-8-20-21/h2-4,7-9,13H,5-6,10-11H2,1H3,(H,19,24)/t13-,17+/m0/s1
InChIKeyUFNXJMICBVQQJC-SUMWQHHRSA-N
MW357.44 g/mol
LogP1.34
Rot. Bonds4

About (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

(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 (PubChem CID 51942946) has the molecular formula C17H19N5O2S and a molecular weight of 357.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID51942946
Molecular FormulaC17H19N5O2S
Molecular Weight357.44 g/mol
Exact Mass357.13
IUPAC Name(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
SMILESC[C@@]12CCC(=O)N1[C@H](C(=O)NCc1cccnc1-n1cccn1)CS2
InChIInChI=1S/C17H19N5O2S/c1-17-6-5-14(23)22(17)13(11-25-17)16(24)19-10-12-4-2-7-18-15(12)21-9-3-8-20-21/h2-4,7-9,13H,5-6,10-11H2,1H3,(H,19,24)/t13-,17+/m0/s1
InChIKeyUFNXJMICBVQQJC-SUMWQHHRSA-N
XLogP1.34
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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7a-methyl-5-oxo-N-[(2-phenylmethoxy-4-pyridinyl)methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
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(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
(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
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(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
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(3R,7aS)-7a-methyl-5-oxo-N-[(2R)-4-phenylbutan-2-yl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]12CCC(=O)N1[C@H](C(=O)NCc1cccnc1-n1cccn1)CS2.
What is the InChIKey of (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?
The InChIKey is UFNXJMICBVQQJC-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H19N5O2S/c1-17-6-5-14(23)22(17)13(11-25-17)16(24)19-10-12-4-2-7-18-15(12)21-9-3-8-20-21/h2-4,7-9,13H,5-6,10-11H2,1H3,(H,19,24)/t13-,17+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 357.44 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 51942946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).