N-(2-aminophenyl)-5-[(Z)-1-[4-(dimethylamino)anilino]-2-nitroethenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

C23H25N7O3S — CID 66864090

IUPACN-(2-aminophenyl)-5-[(Z)-1-[4-(dimethylamino)anilino]-2-nitroethenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
SMILESCN(C)c1ccc(N/C(=C/[N+](=O)[O-])N2CCc3nc(C(=O)Nc4ccccc4N)sc3C2)cc1
InChIInChI=1S/C23H25N7O3S/c1-28(2)16-9-7-15(8-10-16)25-21(14-30(32)33)29-12-11-19-20(13-29)34-23(27-19)22(31)26-18-6-4-3-5-17(18)24/h3-10,14,25H,11-13,24H2,1-2H3,(H,26,31)/b21-14-
InChIKeySBTOVABMKDHUPK-STZFKDTASA-N
MW479.57 g/mol
LogP3.59
Rot. Bonds7

About N-(2-aminophenyl)-5-[(Z)-1-[4-(dimethylamino)anilino]-2-nitroethenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

N-(2-aminophenyl)-5-[(Z)-1-[4-(dimethylamino)anilino]-2-nitroethenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (PubChem CID 66864090) has the molecular formula C23H25N7O3S and a molecular weight of 479.57 g/mol. Its IUPAC name is N-(2-aminophenyl)-5-[(Z)-1-[4-(dimethylamino)anilino]-2-nitroethenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-5-[(Z)-1-[4-(dimethylamino)anilino]-2-nitroethenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
PubChem CID66864090
Molecular FormulaC23H25N7O3S
Molecular Weight479.57 g/mol
Exact Mass479.17
IUPAC NameN-(2-aminophenyl)-5-[(Z)-1-[4-(dimethylamino)anilino]-2-nitroethenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
SMILESCN(C)c1ccc(N/C(=C/[N+](=O)[O-])N2CCc3nc(C(=O)Nc4ccccc4N)sc3C2)cc1
InChIInChI=1S/C23H25N7O3S/c1-28(2)16-9-7-15(8-10-16)25-21(14-30(32)33)29-12-11-19-20(13-29)34-23(27-19)22(31)26-18-6-4-3-5-17(18)24/h3-10,14,25H,11-13,24H2,1-2H3,(H,26,31)/b21-14-
InChIKeySBTOVABMKDHUPK-STZFKDTASA-N
XLogP3.59
TPSA129.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-5-methoxyphenyl)-5-[1-(4-methoxyanilino)-2-nitroethenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 66864018
N-(2-amino-5-propan-2-ylphenyl)-5-[(E)-2-nitro-1-(4-propan-2-ylanilino)ethenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 25231100
N-(2-aminophenyl)-5-[(Z)-1-chloro-2-nitroethenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 58117026
butyl 2-[(2-aminophenyl)carbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 66864881
N-(2-aminophenyl)-5-[N-(3,4-dimethoxyphenyl)-C-(nitromethyl)carbonimidoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 91257443
N-(2-aminophenyl)-5-benzylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 25231103
N-(2-amino-5-methoxyphenyl)-5-[(4-methoxyphenyl)carbamothioyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 87183312
N-(2-amino-5-propan-2-ylphenyl)-5-[(4-methoxyphenyl)carbamothioyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 87183151
2-N-(3,4-dimethoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2,5-dicarboxamide
CID 66864763
2-N-(2-amino-5-thiophen-3-ylphenyl)-5-N-(4-methoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2,5-dicarboxamide
CID 66865016
3-[[2-[(2-aminophenyl)carbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]sulfonyl]-3-methyl-2H-thiophene-2-carboxylic acid
CID 89179129
5-(4-benzamidobenzoyl)-N-hydroxy-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 71656684

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-5-[(Z)-1-[4-(dimethylamino)anilino]-2-nitroethenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
The IUPAC name of N-(2-aminophenyl)-5-[(Z)-1-[4-(dimethylamino)anilino]-2-nitroethenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (CID 66864090) is N-(2-aminophenyl)-5-[(Z)-1-[4-(dimethylamino)anilino]-2-nitroethenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.
What is the SMILES notation for N-(2-aminophenyl)-5-[(Z)-1-[4-(dimethylamino)anilino]-2-nitroethenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
The canonical SMILES for N-(2-aminophenyl)-5-[(Z)-1-[4-(dimethylamino)anilino]-2-nitroethenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is CN(C)c1ccc(N/C(=C/[N+](=O)[O-])N2CCc3nc(C(=O)Nc4ccccc4N)sc3C2)cc1.
What is the InChIKey of N-(2-aminophenyl)-5-[(Z)-1-[4-(dimethylamino)anilino]-2-nitroethenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
The InChIKey is SBTOVABMKDHUPK-STZFKDTASA-N. The full InChI is InChI=1S/C23H25N7O3S/c1-28(2)16-9-7-15(8-10-16)25-21(14-30(32)33)29-12-11-19-20(13-29)34-23(27-19)22(31)26-18-6-4-3-5-17(18)24/h3-10,14,25H,11-13,24H2,1-2H3,(H,26,31)/b21-14-.
What are the key properties of N-(2-aminophenyl)-5-[(Z)-1-[4-(dimethylamino)anilino]-2-nitroethenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
N-(2-aminophenyl)-5-[(Z)-1-[4-(dimethylamino)anilino]-2-nitroethenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide has a molecular weight of 479.57 g/mol, XLogP of 3.59, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-5-[(Z)-1-[4-(dimethylamino)anilino]-2-nitroethenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 66864090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).