N-[1-amino-3-(4-nitrophenyl)propan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide

C18H19N7O3S — CID 53252159

IUPACN-[1-amino-3-(4-nitrophenyl)propan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide
SMILESCNc1nccc(-c2ncc(C(=O)NC(CN)Cc3ccc([N+](=O)[O-])cc3)s2)n1
InChIInChI=1S/C18H19N7O3S/c1-20-18-21-7-6-14(24-18)17-22-10-15(29-17)16(26)23-12(9-19)8-11-2-4-13(5-3-11)25(27)28/h2-7,10,12H,8-9,19H2,1H3,(H,23,26)(H,20,21,24)
InChIKeyIFSMCSIPGIZUCV-UHFFFAOYSA-N
MW413.46 g/mol
LogP1.85
Rot. Bonds8

About N-[1-amino-3-(4-nitrophenyl)propan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide

N-[1-amino-3-(4-nitrophenyl)propan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide (PubChem CID 53252159) has the molecular formula C18H19N7O3S and a molecular weight of 413.46 g/mol. Its IUPAC name is N-[1-amino-3-(4-nitrophenyl)propan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-amino-3-(4-nitrophenyl)propan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide
PubChem CID53252159
Molecular FormulaC18H19N7O3S
Molecular Weight413.46 g/mol
Exact Mass413.13
IUPAC NameN-[1-amino-3-(4-nitrophenyl)propan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide
SMILESCNc1nccc(-c2ncc(C(=O)NC(CN)Cc3ccc([N+](=O)[O-])cc3)s2)n1
InChIInChI=1S/C18H19N7O3S/c1-20-18-21-7-6-14(24-18)17-22-10-15(29-17)16(26)23-12(9-19)8-11-2-4-13(5-3-11)25(27)28/h2-7,10,12H,8-9,19H2,1H3,(H,23,26)(H,20,21,24)
InChIKeyIFSMCSIPGIZUCV-UHFFFAOYSA-N
XLogP1.85
TPSA148.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-(1-amino-4-methylpentan-2-yl)-2-pyridin-4-yl-1,3-thiazole-5-carboxamide;dihydrochloride
CID 119585732
N-(1-amino-4-methylpentan-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119586526
amino 2-(4-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 66826514
methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
CID 134856926
2-N-[(4-nitrophenyl)methyl]pyrimidine-2,4-diamine
CID 116795542
(2R)-2-methyl-3-(4-nitrophenyl)propan-1-amine
CID 97000933
2-methyl-3-(4-nitrophenyl)propan-1-amine
CID 83637269
N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-2-(4-chloro-1-methylpyrazol-5-yl)-1,3-thiazole-5-carboxamide
CID 75044673
N-(2-aminoethyl)-2-[2-(N,3,5-trimethylanilino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide
CID 71101623
(2R)-2-(ethylamino)-3-(4-nitrophenyl)propan-1-ol;propane
CID 160747845
2-(furan-2-yl)-N-(1-morpholin-4-yl-3-phenylpropan-2-yl)-1,3-thiazole-5-carboxamide
CID 126787696
N-[1-amino-3-(4-nitrophenyl)propan-2-yl]-4-methylbenzenesulfonamide
CID 56849821

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-3-(4-nitrophenyl)propan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[1-amino-3-(4-nitrophenyl)propan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide (CID 53252159) is N-[1-amino-3-(4-nitrophenyl)propan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[1-amino-3-(4-nitrophenyl)propan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[1-amino-3-(4-nitrophenyl)propan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide is CNc1nccc(-c2ncc(C(=O)NC(CN)Cc3ccc([N+](=O)[O-])cc3)s2)n1.
What is the InChIKey of N-[1-amino-3-(4-nitrophenyl)propan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is IFSMCSIPGIZUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O3S/c1-20-18-21-7-6-14(24-18)17-22-10-15(29-17)16(26)23-12(9-19)8-11-2-4-13(5-3-11)25(27)28/h2-7,10,12H,8-9,19H2,1H3,(H,23,26)(H,20,21,24).
What are the key properties of N-[1-amino-3-(4-nitrophenyl)propan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide?
N-[1-amino-3-(4-nitrophenyl)propan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 413.46 g/mol, XLogP of 1.85, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-3-(4-nitrophenyl)propan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 53252159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).