N-(2-fluorophenyl)-4-[2-(piperidine-1-carbonyl)-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide

C29H32FN5O3S — CID 42678976

IUPACN-(2-fluorophenyl)-4-[2-(piperidine-1-carbonyl)-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccc(N2CCCN(C(=O)Nc3ccccc3F)CC2)c(C(=O)N2CCCCC2)c1)c1cccs1
InChIInChI=1S/C29H32FN5O3S/c30-23-8-2-3-9-24(23)32-29(38)35-16-7-15-33(17-18-35)25-12-11-21(31-27(36)26-10-6-19-39-26)20-22(25)28(37)34-13-4-1-5-14-34/h2-3,6,8-12,19-20H,1,4-5,7,13-18H2,(H,31,36)(H,32,38)
InChIKeyUEBLHYZWCRUIAA-UHFFFAOYSA-N
MW549.67 g/mol
LogP5.51
Rot. Bonds5

About N-(2-fluorophenyl)-4-[2-(piperidine-1-carbonyl)-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide

N-(2-fluorophenyl)-4-[2-(piperidine-1-carbonyl)-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide (PubChem CID 42678976) has the molecular formula C29H32FN5O3S and a molecular weight of 549.67 g/mol. Its IUPAC name is N-(2-fluorophenyl)-4-[2-(piperidine-1-carbonyl)-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-4-[2-(piperidine-1-carbonyl)-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide
PubChem CID42678976
Molecular FormulaC29H32FN5O3S
Molecular Weight549.67 g/mol
Exact Mass549.22
IUPAC NameN-(2-fluorophenyl)-4-[2-(piperidine-1-carbonyl)-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccc(N2CCCN(C(=O)Nc3ccccc3F)CC2)c(C(=O)N2CCCCC2)c1)c1cccs1
InChIInChI=1S/C29H32FN5O3S/c30-23-8-2-3-9-24(23)32-29(38)35-16-7-15-33(17-18-35)25-12-11-21(31-27(36)26-10-6-19-39-26)20-22(25)28(37)34-13-4-1-5-14-34/h2-3,6,8-12,19-20H,1,4-5,7,13-18H2,(H,31,36)(H,32,38)
InChIKeyUEBLHYZWCRUIAA-UHFFFAOYSA-N
XLogP5.51
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.67
LogP ≤ 55.51
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

4-[4-[(2-chlorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42678912
4-[4-[(3-fluorobenzoyl)amino]-2-(pyrrolidine-1-carbonyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42672081
4-[4-(cyclopentanecarbonylamino)-2-(pyrrolidine-1-carbonyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42672082
4-[4-acetamido-2-(morpholine-4-carbonyl)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide
CID 42679634
4-[4-[(4-chlorobenzoyl)amino]-2-(morpholine-4-carbonyl)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide
CID 42679647
2-fluoro-N-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 1055001
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 42762428
N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-[(4-fluorophenyl)methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 42678090
N-cyclohexyl-4-[4-[(2-fluorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxamide
CID 42678926
4-[4-benzamido-2-(piperidine-1-carbonyl)phenyl]-N-tert-butyl-1,4-diazepane-1-carboxamide
CID 42678938
N-tert-butyl-4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide
CID 42678677
N-cyclohexyl-4-[2-(diethylcarbamoyl)-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide
CID 42673487

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-4-[2-(piperidine-1-carbonyl)-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(2-fluorophenyl)-4-[2-(piperidine-1-carbonyl)-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide (CID 42678976) is N-(2-fluorophenyl)-4-[2-(piperidine-1-carbonyl)-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(2-fluorophenyl)-4-[2-(piperidine-1-carbonyl)-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(2-fluorophenyl)-4-[2-(piperidine-1-carbonyl)-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide is O=C(Nc1ccc(N2CCCN(C(=O)Nc3ccccc3F)CC2)c(C(=O)N2CCCCC2)c1)c1cccs1.
What is the InChIKey of N-(2-fluorophenyl)-4-[2-(piperidine-1-carbonyl)-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide?
The InChIKey is UEBLHYZWCRUIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O3S/c30-23-8-2-3-9-24(23)32-29(38)35-16-7-15-33(17-18-35)25-12-11-21(31-27(36)26-10-6-19-39-26)20-22(25)28(37)34-13-4-1-5-14-34/h2-3,6,8-12,19-20H,1,4-5,7,13-18H2,(H,31,36)(H,32,38).
What are the key properties of N-(2-fluorophenyl)-4-[2-(piperidine-1-carbonyl)-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide?
N-(2-fluorophenyl)-4-[2-(piperidine-1-carbonyl)-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide has a molecular weight of 549.67 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-4-[2-(piperidine-1-carbonyl)-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 42678976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).