N-[1-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]piperidin-4-yl]thiophene-3-carboxamide

C21H21N5O3S — CID 133273099

IUPACN-[1-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]piperidin-4-yl]thiophene-3-carboxamide
SMILESCc1cc(N2CCC(NC(=O)c3ccsc3)CC2)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C21H21N5O3S/c1-14-11-19(24-20(22-14)15-3-2-4-18(12-15)26(28)29)25-8-5-17(6-9-25)23-21(27)16-7-10-30-13-16/h2-4,7,10-13,17H,5-6,8-9H2,1H3,(H,23,27)
InChIKeyRDIXYJIDWRKBST-UHFFFAOYSA-N
MW423.50 g/mol
LogP3.82
Rot. Bonds5

About N-[1-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]piperidin-4-yl]thiophene-3-carboxamide

N-[1-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]piperidin-4-yl]thiophene-3-carboxamide (PubChem CID 133273099) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is N-[1-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]piperidin-4-yl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[1-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]piperidin-4-yl]thiophene-3-carboxamide
PubChem CID133273099
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC NameN-[1-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]piperidin-4-yl]thiophene-3-carboxamide
SMILESCc1cc(N2CCC(NC(=O)c3ccsc3)CC2)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C21H21N5O3S/c1-14-11-19(24-20(22-14)15-3-2-4-18(12-15)26(28)29)25-8-5-17(6-9-25)23-21(27)16-7-10-30-13-16/h2-4,7,10-13,17H,5-6,8-9H2,1H3,(H,23,27)
InChIKeyRDIXYJIDWRKBST-UHFFFAOYSA-N
XLogP3.82
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 53.82
H-Bond Donors ≤ 51
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

N-[1-[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperidin-4-yl]acetamide
CID 49430969
4-(4-cyclohexyloxypiperidin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine
CID 133278366
N-[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]thiophene-3-carboxamide
CID 133298747
4-(4-cyclopentylpiperazin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine
CID 55827189
4-methyl-6-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-(3-nitrophenyl)pyrimidine
CID 133300618
N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]thiophene-3-carboxamide
CID 133273015
N-[1-[3-(3-nitrophenyl)prop-2-enoyl]piperidin-4-yl]thiophene-3-carboxamide
CID 76869721
N-cyclohexyl-2-(3-nitrophenyl)pyrimidine-5-carboxamide
CID 5035480
4-(4-but-3-ynylpiperazin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine
CID 133305848
4-(2-cyclobutylpyrrolidin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine
CID 133301674
N-[(3S)-1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide
CID 95127459
7-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-1,4-dioxa-7-azaspiro[4.4]nonane
CID 133301932

Frequently Asked Questions

What is the IUPAC name of N-[1-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]piperidin-4-yl]thiophene-3-carboxamide?
The IUPAC name of N-[1-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]piperidin-4-yl]thiophene-3-carboxamide (CID 133273099) is N-[1-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]piperidin-4-yl]thiophene-3-carboxamide.
What is the SMILES notation for N-[1-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]piperidin-4-yl]thiophene-3-carboxamide?
The canonical SMILES for N-[1-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]piperidin-4-yl]thiophene-3-carboxamide is Cc1cc(N2CCC(NC(=O)c3ccsc3)CC2)nc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of N-[1-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]piperidin-4-yl]thiophene-3-carboxamide?
The InChIKey is RDIXYJIDWRKBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-14-11-19(24-20(22-14)15-3-2-4-18(12-15)26(28)29)25-8-5-17(6-9-25)23-21(27)16-7-10-30-13-16/h2-4,7,10-13,17H,5-6,8-9H2,1H3,(H,23,27).
What are the key properties of N-[1-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]piperidin-4-yl]thiophene-3-carboxamide?
N-[1-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]piperidin-4-yl]thiophene-3-carboxamide has a molecular weight of 423.50 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]piperidin-4-yl]thiophene-3-carboxamide is sourced from PubChem (CID 133273099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).