N,7a-dimethyl-5-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C12H17N5O2S — CID 64510271

IUPACN,7a-dimethyl-5-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCN(Cc1ncn[nH]1)C(=O)C1CSC2(C)CCC(=O)N12
InChIInChI=1S/C12H17N5O2S/c1-12-4-3-10(18)17(12)8(6-20-12)11(19)16(2)5-9-13-7-14-15-9/h7-8H,3-6H2,1-2H3,(H,13,14,15)
InChIKeyBBJWVSPXGIREET-UHFFFAOYSA-N
MW295.37 g/mol
LogP0.22
Rot. Bonds3

About N,7a-dimethyl-5-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

N,7a-dimethyl-5-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 64510271) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is N,7a-dimethyl-5-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound NameN,7a-dimethyl-5-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID64510271
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC NameN,7a-dimethyl-5-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCN(Cc1ncn[nH]1)C(=O)C1CSC2(C)CCC(=O)N12
InChIInChI=1S/C12H17N5O2S/c1-12-4-3-10(18)17(12)8(6-20-12)11(19)16(2)5-9-13-7-14-15-9/h7-8H,3-6H2,1-2H3,(H,13,14,15)
InChIKeyBBJWVSPXGIREET-UHFFFAOYSA-N
XLogP0.22
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,7a-dimethyl-5-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of N,7a-dimethyl-5-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 64510271) is N,7a-dimethyl-5-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for N,7a-dimethyl-5-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for N,7a-dimethyl-5-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is CN(Cc1ncn[nH]1)C(=O)C1CSC2(C)CCC(=O)N12.
What is the InChIKey of N,7a-dimethyl-5-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is BBJWVSPXGIREET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c1-12-4-3-10(18)17(12)8(6-20-12)11(19)16(2)5-9-13-7-14-15-9/h7-8H,3-6H2,1-2H3,(H,13,14,15).
What are the key properties of N,7a-dimethyl-5-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
N,7a-dimethyl-5-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 295.37 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,7a-dimethyl-5-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 64510271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).