N-tert-butyl-4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide

C29H34FN5O3S — CID 42678677

IUPACN-tert-butyl-4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCCN(c2ccc(NC(=O)c3cccs3)cc2C(=O)NCc2ccc(F)cc2)CC1
InChIInChI=1S/C29H34FN5O3S/c1-29(2,3)33-28(38)35-14-5-13-34(15-16-35)24-12-11-22(32-27(37)25-6-4-17-39-25)18-23(24)26(36)31-19-20-7-9-21(30)10-8-20/h4,6-12,17-18H,5,13-16,19H2,1-3H3,(H,31,36)(H,32,37)(H,33,38)
InChIKeyBFPVDTFVCUSTQF-UHFFFAOYSA-N
MW551.69 g/mol
LogP5.09
Rot. Bonds6

About N-tert-butyl-4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide

N-tert-butyl-4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide (PubChem CID 42678677) has the molecular formula C29H34FN5O3S and a molecular weight of 551.69 g/mol. Its IUPAC name is N-tert-butyl-4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide
PubChem CID42678677
Molecular FormulaC29H34FN5O3S
Molecular Weight551.69 g/mol
Exact Mass551.24
IUPAC NameN-tert-butyl-4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCCN(c2ccc(NC(=O)c3cccs3)cc2C(=O)NCc2ccc(F)cc2)CC1
InChIInChI=1S/C29H34FN5O3S/c1-29(2,3)33-28(38)35-14-5-13-34(15-16-35)24-12-11-22(32-27(37)25-6-4-17-39-25)18-23(24)26(36)31-19-20-7-9-21(30)10-8-20/h4,6-12,17-18H,5,13-16,19H2,1-3H3,(H,31,36)(H,32,37)(H,33,38)
InChIKeyBFPVDTFVCUSTQF-UHFFFAOYSA-N
XLogP5.09
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.69
LogP ≤ 55.09
H-Bond Donors ≤ 53
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-[3-[(4-fluorophenyl)methylcarbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide
CID 42678165
N-tert-butyl-4-[4-(cyclobutanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-1,4-diazepane-1-carboxamide
CID 42678676
N-tert-butyl-4-[4-[(3-fluorobenzoyl)amino]-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]piperazine-1-carboxamide
CID 42678593
N-tert-butyl-4-[4-[(2-chlorobenzoyl)amino]-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]piperazine-1-carboxamide
CID 42678586
N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-[(4-fluorophenyl)methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 42678090
4-[2-[benzyl(methyl)carbamoyl]-4-(thiophene-2-carbonylamino)phenyl]-N-tert-butylpiperazine-1-carboxamide
CID 42673301
N-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide
CID 42678199
5-benzamido-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide
CID 42678182
5-(3,3-dimethylbutanoylamino)-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
CID 1063548
2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]benzamide
CID 42678253
4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 42678723
N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-5-(2-methylpropanoylamino)benzamide
CID 42678175

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-tert-butyl-4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide (CID 42678677) is N-tert-butyl-4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide is CC(C)(C)NC(=O)N1CCCN(c2ccc(NC(=O)c3cccs3)cc2C(=O)NCc2ccc(F)cc2)CC1.
What is the InChIKey of N-tert-butyl-4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide?
The InChIKey is BFPVDTFVCUSTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O3S/c1-29(2,3)33-28(38)35-14-5-13-34(15-16-35)24-12-11-22(32-27(37)25-6-4-17-39-25)18-23(24)26(36)31-19-20-7-9-21(30)10-8-20/h4,6-12,17-18H,5,13-16,19H2,1-3H3,(H,31,36)(H,32,37)(H,33,38).
What are the key properties of N-tert-butyl-4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide?
N-tert-butyl-4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide has a molecular weight of 551.69 g/mol, XLogP of 5.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 42678677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).