N-[2-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]cyclopentanecarboxamide

C28H43N5O3 — CID 23800085

IUPACN-[2-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]cyclopentanecarboxamide
SMILESCC(C)(C)CC(=O)N1CCCN(c2ccc(C(=O)N3CCNCC3)cc2NC(=O)C2CCCC2)CC1
InChIInChI=1S/C28H43N5O3/c1-28(2,3)20-25(34)32-14-6-13-31(17-18-32)24-10-9-22(27(36)33-15-11-29-12-16-33)19-23(24)30-26(35)21-7-4-5-8-21/h9-10,19,21,29H,4-8,11-18,20H2,1-3H3,(H,30,35)
InChIKeyMAKYMHCOTYTFRO-UHFFFAOYSA-N
MW497.68 g/mol
LogP3.34
Rot. Bonds5

About N-[2-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]cyclopentanecarboxamide

N-[2-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]cyclopentanecarboxamide (PubChem CID 23800085) has the molecular formula C28H43N5O3 and a molecular weight of 497.68 g/mol. Its IUPAC name is N-[2-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[2-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]cyclopentanecarboxamide
PubChem CID23800085
Molecular FormulaC28H43N5O3
Molecular Weight497.68 g/mol
Exact Mass497.34
IUPAC NameN-[2-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]cyclopentanecarboxamide
SMILESCC(C)(C)CC(=O)N1CCCN(c2ccc(C(=O)N3CCNCC3)cc2NC(=O)C2CCCC2)CC1
InChIInChI=1S/C28H43N5O3/c1-28(2,3)20-25(34)32-14-6-13-31(17-18-32)24-10-9-22(27(36)33-15-11-29-12-16-33)19-23(24)30-26(35)21-7-4-5-8-21/h9-10,19,21,29H,4-8,11-18,20H2,1-3H3,(H,30,35)
InChIKeyMAKYMHCOTYTFRO-UHFFFAOYSA-N
XLogP3.34
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.68
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-3,3-dimethylbutanamide
CID 23937986
N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]cyclopentanecarboxamide
CID 23990851
4-cyano-N-[2-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23881731
N-[2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3,3-dimethylbutanamide
CID 23910354
N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]cyclobutanecarboxamide
CID 23823350
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]cyclopropanecarboxamide
CID 23825072
N-[2-[4-(4-methylthiadiazole-5-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]cyclohexanecarboxamide
CID 23761958
3,3-dimethyl-N-[2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]butanamide
CID 23996089
4-tert-butyl-N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23882847
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]phenyl]cyclohexanecarboxamide
CID 23877043
N-[2-[4-(3-chlorobenzoyl)piperazin-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-3,3-dimethylbutanamide
CID 23767695
N-[2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-2-phenylacetamide
CID 23791843

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]cyclopentanecarboxamide?
The IUPAC name of N-[2-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]cyclopentanecarboxamide (CID 23800085) is N-[2-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[2-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]cyclopentanecarboxamide?
The canonical SMILES for N-[2-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]cyclopentanecarboxamide is CC(C)(C)CC(=O)N1CCCN(c2ccc(C(=O)N3CCNCC3)cc2NC(=O)C2CCCC2)CC1.
What is the InChIKey of N-[2-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]cyclopentanecarboxamide?
The InChIKey is MAKYMHCOTYTFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N5O3/c1-28(2,3)20-25(34)32-14-6-13-31(17-18-32)24-10-9-22(27(36)33-15-11-29-12-16-33)19-23(24)30-26(35)21-7-4-5-8-21/h9-10,19,21,29H,4-8,11-18,20H2,1-3H3,(H,30,35).
What are the key properties of N-[2-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]cyclopentanecarboxamide?
N-[2-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]cyclopentanecarboxamide has a molecular weight of 497.68 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]cyclopentanecarboxamide is sourced from PubChem (CID 23800085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).