N-tert-butyl-4-[5-[(3-iodo-4-methylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxamide

C22H28IN5O2 — CID 59318126

IUPACN-tert-butyl-4-[5-[(3-iodo-4-methylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(N3CCN(C(=O)NC(C)(C)C)CC3)nc2)cc1I
InChIInChI=1S/C22H28IN5O2/c1-15-5-7-17(13-18(15)23)25-20(29)16-6-8-19(24-14-16)27-9-11-28(12-10-27)21(30)26-22(2,3)4/h5-8,13-14H,9-12H2,1-4H3,(H,25,29)(H,26,30)
InChIKeyBMDHNNTWKOAWHT-UHFFFAOYSA-N
MW521.40 g/mol
LogP3.88
Rot. Bonds3

About N-tert-butyl-4-[5-[(3-iodo-4-methylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxamide

N-tert-butyl-4-[5-[(3-iodo-4-methylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxamide (PubChem CID 59318126) has the molecular formula C22H28IN5O2 and a molecular weight of 521.40 g/mol. Its IUPAC name is N-tert-butyl-4-[5-[(3-iodo-4-methylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[5-[(3-iodo-4-methylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxamide
PubChem CID59318126
Molecular FormulaC22H28IN5O2
Molecular Weight521.40 g/mol
Exact Mass521.13
IUPAC NameN-tert-butyl-4-[5-[(3-iodo-4-methylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(N3CCN(C(=O)NC(C)(C)C)CC3)nc2)cc1I
InChIInChI=1S/C22H28IN5O2/c1-15-5-7-17(13-18(15)23)25-20(29)16-6-8-19(24-14-16)27-9-11-28(12-10-27)21(30)26-22(2,3)4/h5-8,13-14H,9-12H2,1-4H3,(H,25,29)(H,26,30)
InChIKeyBMDHNNTWKOAWHT-UHFFFAOYSA-N
XLogP3.88
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.40
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[4-[5-[(3,4-dimethylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 91059200
6-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-N-(3-ethyl-4-methylphenyl)pyridine-3-carboxamide
CID 91180810
ethyl 3-[[4-[5-[(3,4-dimethylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carbonyl]amino]propanoate
CID 143994466
N-(3,4-dimethylphenyl)-6-morpholin-4-ylpyridine-3-carboxamide
CID 17424831
N-(3-chloro-4-methylphenyl)-6-(4-formylpiperazin-1-yl)pyridine-3-carboxamide
CID 109154932
6-(3,3-difluoropyrrolidin-1-yl)-N-(3,4-dimethylphenyl)pyridine-3-carboxamide
CID 143994451
6-(4-acetylpiperazin-1-yl)-N-(3-chlorophenyl)pyridine-3-carboxamide
CID 109155130
ethyl 4-[5-[(3,4-dimethylbenzoyl)amino]-2-pyridinyl]piperazine-1-carboxylate
CID 113014233
methyl 4-[4-[5-[(4-tert-butylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylate
CID 59318026
6-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-methoxyphenyl)pyridine-3-carboxamide
CID 109155138
N-(4-tert-butylphenyl)-6-(4-ethylpiperazin-1-yl)pyridine-3-carboxamide
CID 109154737
2-[[5-[(3-iodo-4-methylphenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetic acid
CID 23499535

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[5-[(3-iodo-4-methylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxamide?
The IUPAC name of N-tert-butyl-4-[5-[(3-iodo-4-methylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxamide (CID 59318126) is N-tert-butyl-4-[5-[(3-iodo-4-methylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[5-[(3-iodo-4-methylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-[5-[(3-iodo-4-methylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxamide is Cc1ccc(NC(=O)c2ccc(N3CCN(C(=O)NC(C)(C)C)CC3)nc2)cc1I.
What is the InChIKey of N-tert-butyl-4-[5-[(3-iodo-4-methylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxamide?
The InChIKey is BMDHNNTWKOAWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28IN5O2/c1-15-5-7-17(13-18(15)23)25-20(29)16-6-8-19(24-14-16)27-9-11-28(12-10-27)21(30)26-22(2,3)4/h5-8,13-14H,9-12H2,1-4H3,(H,25,29)(H,26,30).
What are the key properties of N-tert-butyl-4-[5-[(3-iodo-4-methylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxamide?
N-tert-butyl-4-[5-[(3-iodo-4-methylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxamide has a molecular weight of 521.40 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[5-[(3-iodo-4-methylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxamide is sourced from PubChem (CID 59318126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).