N-[5-(2-methyl-5-nitrophenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thiophene-2-carboxamide

C18H16N4O5S3 — CID 90527270

IUPACN-[5-(2-methyl-5-nitrophenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thiophene-2-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCc2nc(NC(=O)c3cccs3)sc2C1
InChIInChI=1S/C18H16N4O5S3/c1-11-4-5-12(22(24)25)9-16(11)30(26,27)21-7-6-13-15(10-21)29-18(19-13)20-17(23)14-3-2-8-28-14/h2-5,8-9H,6-7,10H2,1H3,(H,19,20,23)
InChIKeyUHKHZKNJNVUPIZ-UHFFFAOYSA-N
MW464.55 g/mol
LogP3.42
Rot. Bonds5

About N-[5-(2-methyl-5-nitrophenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thiophene-2-carboxamide

N-[5-(2-methyl-5-nitrophenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thiophene-2-carboxamide (PubChem CID 90527270) has the molecular formula C18H16N4O5S3 and a molecular weight of 464.55 g/mol. Its IUPAC name is N-[5-(2-methyl-5-nitrophenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-(2-methyl-5-nitrophenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thiophene-2-carboxamide
PubChem CID90527270
Molecular FormulaC18H16N4O5S3
Molecular Weight464.55 g/mol
Exact Mass464.03
IUPAC NameN-[5-(2-methyl-5-nitrophenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thiophene-2-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCc2nc(NC(=O)c3cccs3)sc2C1
InChIInChI=1S/C18H16N4O5S3/c1-11-4-5-12(22(24)25)9-16(11)30(26,27)21-7-6-13-15(10-21)29-18(19-13)20-17(23)14-3-2-8-28-14/h2-5,8-9H,6-7,10H2,1H3,(H,19,20,23)
InChIKeyUHKHZKNJNVUPIZ-UHFFFAOYSA-N
XLogP3.42
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-[5-(5-chloro-2-methylphenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thiophene-2-carboxamide
CID 90527279
N-[5-(4-methyl-3-nitrobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thiophene-2-carboxamide
CID 90526947
N-[5-(5-chlorothiophen-2-yl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thiophene-2-carboxamide
CID 56765125
N-[5-(3-chloro-4-fluorophenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thiophene-2-carboxamide
CID 90527277
N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thiophene-2-carboxamide
CID 29173142
N-[5-(3-nitrophenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide
CID 90525406
N-[5-(5-chloro-2-methylphenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyridine-2-carboxamide
CID 90528706
ethyl N-[5-(2-nitrophenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
CID 90528197
methyl N-[5-(5-chloro-2-methylphenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
CID 90529206
N-[5-(4-nitrophenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyrazine-2-carboxamide
CID 90527708
N-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-4-methylthiophene-2-carboxamide
CID 90532560
N-[5-(naphthalene-2-carbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thiophene-2-carboxamide
CID 90526956

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-methyl-5-nitrophenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[5-(2-methyl-5-nitrophenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thiophene-2-carboxamide (CID 90527270) is N-[5-(2-methyl-5-nitrophenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[5-(2-methyl-5-nitrophenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[5-(2-methyl-5-nitrophenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thiophene-2-carboxamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCc2nc(NC(=O)c3cccs3)sc2C1.
What is the InChIKey of N-[5-(2-methyl-5-nitrophenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thiophene-2-carboxamide?
The InChIKey is UHKHZKNJNVUPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O5S3/c1-11-4-5-12(22(24)25)9-16(11)30(26,27)21-7-6-13-15(10-21)29-18(19-13)20-17(23)14-3-2-8-28-14/h2-5,8-9H,6-7,10H2,1H3,(H,19,20,23).
What are the key properties of N-[5-(2-methyl-5-nitrophenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thiophene-2-carboxamide?
N-[5-(2-methyl-5-nitrophenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thiophene-2-carboxamide has a molecular weight of 464.55 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-methyl-5-nitrophenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 90527270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).