N-tert-butyl-4-[4-(furan-2-carbonylamino)-2-(piperidine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxamide

C27H37N5O4 — CID 42678931

IUPACN-tert-butyl-4-[4-(furan-2-carbonylamino)-2-(piperidine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCCN(c2ccc(NC(=O)c3ccco3)cc2C(=O)N2CCCCC2)CC1
InChIInChI=1S/C27H37N5O4/c1-27(2,3)29-26(35)32-15-8-14-30(16-17-32)22-11-10-20(28-24(33)23-9-7-18-36-23)19-21(22)25(34)31-12-5-4-6-13-31/h7,9-11,18-19H,4-6,8,12-17H2,1-3H3,(H,28,33)(H,29,35)
InChIKeyPJOSKGFFGNPIJA-UHFFFAOYSA-N
MW495.62 g/mol
LogP4.18
Rot. Bonds4

About N-tert-butyl-4-[4-(furan-2-carbonylamino)-2-(piperidine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxamide

N-tert-butyl-4-[4-(furan-2-carbonylamino)-2-(piperidine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxamide (PubChem CID 42678931) has the molecular formula C27H37N5O4 and a molecular weight of 495.62 g/mol. Its IUPAC name is N-tert-butyl-4-[4-(furan-2-carbonylamino)-2-(piperidine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[4-(furan-2-carbonylamino)-2-(piperidine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxamide
PubChem CID42678931
Molecular FormulaC27H37N5O4
Molecular Weight495.62 g/mol
Exact Mass495.28
IUPAC NameN-tert-butyl-4-[4-(furan-2-carbonylamino)-2-(piperidine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCCN(c2ccc(NC(=O)c3ccco3)cc2C(=O)N2CCCCC2)CC1
InChIInChI=1S/C27H37N5O4/c1-27(2,3)29-26(35)32-15-8-14-30(16-17-32)22-11-10-20(28-24(33)23-9-7-18-36-23)19-21(22)25(34)31-12-5-4-6-13-31/h7,9-11,18-19H,4-6,8,12-17H2,1-3H3,(H,28,33)(H,29,35)
InChIKeyPJOSKGFFGNPIJA-UHFFFAOYSA-N
XLogP4.18
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]furan-2-carboxamide
CID 42678369
N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]furan-2-carboxamide
CID 42671906
4-[4-benzamido-2-(piperidine-1-carbonyl)phenyl]-N-tert-butyl-1,4-diazepane-1-carboxamide
CID 42678938
N-[4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]furan-2-carboxamide
CID 42678536
N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-2-methylpropanamide
CID 42671907
N-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]furan-2-carboxamide
CID 1320461
3-fluoro-N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 42671914
4-[2-(diethylcarbamoyl)-4-(furan-2-carbonylamino)phenyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 42675448
N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 3161475
N-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-(morpholine-4-carbonyl)phenyl]furan-2-carboxamide
CID 42678329
2,2-dimethyl-N-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]propanamide
CID 771523
N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]furan-2-carboxamide
CID 2993823

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[4-(furan-2-carbonylamino)-2-(piperidine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-tert-butyl-4-[4-(furan-2-carbonylamino)-2-(piperidine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxamide (CID 42678931) is N-tert-butyl-4-[4-(furan-2-carbonylamino)-2-(piperidine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[4-(furan-2-carbonylamino)-2-(piperidine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-[4-(furan-2-carbonylamino)-2-(piperidine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxamide is CC(C)(C)NC(=O)N1CCCN(c2ccc(NC(=O)c3ccco3)cc2C(=O)N2CCCCC2)CC1.
What is the InChIKey of N-tert-butyl-4-[4-(furan-2-carbonylamino)-2-(piperidine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxamide?
The InChIKey is PJOSKGFFGNPIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O4/c1-27(2,3)29-26(35)32-15-8-14-30(16-17-32)22-11-10-20(28-24(33)23-9-7-18-36-23)19-21(22)25(34)31-12-5-4-6-13-31/h7,9-11,18-19H,4-6,8,12-17H2,1-3H3,(H,28,33)(H,29,35).
What are the key properties of N-tert-butyl-4-[4-(furan-2-carbonylamino)-2-(piperidine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxamide?
N-tert-butyl-4-[4-(furan-2-carbonylamino)-2-(piperidine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxamide has a molecular weight of 495.62 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[4-(furan-2-carbonylamino)-2-(piperidine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 42678931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).