1-methyl-4-nitro-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrrole-2-carboxamide

C12H13N5O3S — CID 43593354

IUPAC1-methyl-4-nitro-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrrole-2-carboxamide
SMILESCn1cc([N+](=O)[O-])cc1C(=O)Nc1nc2c(s1)CNCC2
InChIInChI=1S/C12H13N5O3S/c1-16-6-7(17(19)20)4-9(16)11(18)15-12-14-8-2-3-13-5-10(8)21-12/h4,6,13H,2-3,5H2,1H3,(H,14,15,18)
InChIKeyFJCFOTKUECOJKS-UHFFFAOYSA-N
MW307.33 g/mol
LogP1.29
Rot. Bonds3

About 1-methyl-4-nitro-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrrole-2-carboxamide

1-methyl-4-nitro-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrrole-2-carboxamide (PubChem CID 43593354) has the molecular formula C12H13N5O3S and a molecular weight of 307.33 g/mol. Its IUPAC name is 1-methyl-4-nitro-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-methyl-4-nitro-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrrole-2-carboxamide
PubChem CID43593354
Molecular FormulaC12H13N5O3S
Molecular Weight307.33 g/mol
Exact Mass307.07
IUPAC Name1-methyl-4-nitro-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrrole-2-carboxamide
SMILESCn1cc([N+](=O)[O-])cc1C(=O)Nc1nc2c(s1)CNCC2
InChIInChI=1S/C12H13N5O3S/c1-16-6-7(17(19)20)4-9(16)11(18)15-12-14-8-2-3-13-5-10(8)21-12/h4,6,13H,2-3,5H2,1H3,(H,14,15,18)
InChIKeyFJCFOTKUECOJKS-UHFFFAOYSA-N
XLogP1.29
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-nitro-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
CID 43593216
methyl 3-nitro-5-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-ylcarbamoyl)benzoate
CID 166194824
2,5-dimethyl-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrazole-3-carboxamide
CID 66128632
N-(6-fluoro-1,3-benzothiazol-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 18102054
2-methyl-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazole-4-carboxamide
CID 65199010
N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrimidine-5-carboxamide
CID 102922199
N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)thiadiazole-5-carboxamide
CID 43593229
3-methyl-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)thiophene-2-carboxamide
CID 43593340
2,4-dioxo-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-1H-pyrimidine-6-carboxamide
CID 43593297
2,5-dichloro-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
CID 43593378
1-(3,5-dichlorophenyl)-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)urea
CID 107653982
1-methyl-4-nitro-N-(1H-pyrazol-5-yl)pyrrole-2-carboxamide
CID 61393253

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrrole-2-carboxamide?
The IUPAC name of 1-methyl-4-nitro-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrrole-2-carboxamide (CID 43593354) is 1-methyl-4-nitro-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrrole-2-carboxamide.
What is the SMILES notation for 1-methyl-4-nitro-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrrole-2-carboxamide?
The canonical SMILES for 1-methyl-4-nitro-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrrole-2-carboxamide is Cn1cc([N+](=O)[O-])cc1C(=O)Nc1nc2c(s1)CNCC2.
What is the InChIKey of 1-methyl-4-nitro-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrrole-2-carboxamide?
The InChIKey is FJCFOTKUECOJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3S/c1-16-6-7(17(19)20)4-9(16)11(18)15-12-14-8-2-3-13-5-10(8)21-12/h4,6,13H,2-3,5H2,1H3,(H,14,15,18).
What are the key properties of 1-methyl-4-nitro-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrrole-2-carboxamide?
1-methyl-4-nitro-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrrole-2-carboxamide has a molecular weight of 307.33 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrrole-2-carboxamide is sourced from PubChem (CID 43593354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).