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

C21H23N3O3S — CID 47035862

IUPAC7a-methyl-5-oxo-N-[(2-phenylmethoxy-4-pyridinyl)methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCC12CCC(=O)N1C(C(=O)NCc1ccnc(OCc3ccccc3)c1)CS2
InChIInChI=1S/C21H23N3O3S/c1-21-9-7-19(25)24(21)17(14-28-21)20(26)23-12-16-8-10-22-18(11-16)27-13-15-5-3-2-4-6-15/h2-6,8,10-11,17H,7,9,12-14H2,1H3,(H,23,26)
InChIKeyKYNZRGMNEBKCCM-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.73
Rot. Bonds6

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

7a-methyl-5-oxo-N-[(2-phenylmethoxy-4-pyridinyl)methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 47035862) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 7a-methyl-5-oxo-N-[(2-phenylmethoxy-4-pyridinyl)methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name7a-methyl-5-oxo-N-[(2-phenylmethoxy-4-pyridinyl)methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID47035862
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name7a-methyl-5-oxo-N-[(2-phenylmethoxy-4-pyridinyl)methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCC12CCC(=O)N1C(C(=O)NCc1ccnc(OCc3ccccc3)c1)CS2
InChIInChI=1S/C21H23N3O3S/c1-21-9-7-19(25)24(21)17(14-28-21)20(26)23-12-16-8-10-22-18(11-16)27-13-15-5-3-2-4-6-15/h2-6,8,10-11,17H,7,9,12-14H2,1H3,(H,23,26)
InChIKeyKYNZRGMNEBKCCM-UHFFFAOYSA-N
XLogP2.73
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7a-methyl-5-oxo-N-[(2-phenylmethoxy-4-pyridinyl)methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of 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) is 7a-methyl-5-oxo-N-[(2-phenylmethoxy-4-pyridinyl)methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for 7a-methyl-5-oxo-N-[(2-phenylmethoxy-4-pyridinyl)methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for 7a-methyl-5-oxo-N-[(2-phenylmethoxy-4-pyridinyl)methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is CC12CCC(=O)N1C(C(=O)NCc1ccnc(OCc3ccccc3)c1)CS2.
What is the InChIKey of 7a-methyl-5-oxo-N-[(2-phenylmethoxy-4-pyridinyl)methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is KYNZRGMNEBKCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-21-9-7-19(25)24(21)17(14-28-21)20(26)23-12-16-8-10-22-18(11-16)27-13-15-5-3-2-4-6-15/h2-6,8,10-11,17H,7,9,12-14H2,1H3,(H,23,26).
What are the key properties of 7a-methyl-5-oxo-N-[(2-phenylmethoxy-4-pyridinyl)methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
7a-methyl-5-oxo-N-[(2-phenylmethoxy-4-pyridinyl)methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-methyl-5-oxo-N-[(2-phenylmethoxy-4-pyridinyl)methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 47035862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).