N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-3,4-difluorobenzamide

C28H29F2N5O3S — CID 23821988

IUPACN-[5-(1,4-diazepane-1-carbonyl)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-3,4-difluorobenzamide
SMILESO=C(Nc1cc(C(=O)N2CCCNCC2)ccc1N1CCN(C(=O)c2cccs2)CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C28H29F2N5O3S/c29-21-6-4-19(17-22(21)30)26(36)32-23-18-20(27(37)34-10-2-8-31-9-11-34)5-7-24(23)33-12-14-35(15-13-33)28(38)25-3-1-16-39-25/h1,3-7,16-18,31H,2,8-15H2,(H,32,36)
InChIKeyUDOSHCWOXMIRKX-UHFFFAOYSA-N
MW553.64 g/mol
LogP3.68
Rot. Bonds5

About N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-3,4-difluorobenzamide

N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-3,4-difluorobenzamide (PubChem CID 23821988) has the molecular formula C28H29F2N5O3S and a molecular weight of 553.64 g/mol. Its IUPAC name is N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[5-(1,4-diazepane-1-carbonyl)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-3,4-difluorobenzamide
PubChem CID23821988
Molecular FormulaC28H29F2N5O3S
Molecular Weight553.64 g/mol
Exact Mass553.20
IUPAC NameN-[5-(1,4-diazepane-1-carbonyl)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-3,4-difluorobenzamide
SMILESO=C(Nc1cc(C(=O)N2CCCNCC2)ccc1N1CCN(C(=O)c2cccs2)CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C28H29F2N5O3S/c29-21-6-4-19(17-22(21)30)26(36)32-23-18-20(27(37)34-10-2-8-31-9-11-34)5-7-24(23)33-12-14-35(15-13-33)28(38)25-3-1-16-39-25/h1,3-7,16-18,31H,2,8-15H2,(H,32,36)
InChIKeyUDOSHCWOXMIRKX-UHFFFAOYSA-N
XLogP3.68
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.64
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]phenyl]-3,4-difluorobenzamide
CID 23963893
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-4-fluorobenzamide
CID 23819123
N-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(1,4-diazepane-1-carbonyl)phenyl]-3-fluorobenzamide
CID 23849519
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]-4-fluorobenzamide
CID 23877457
N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-4-fluorobenzamide
CID 23768913
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]-3-fluorobenzamide
CID 23961676
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 23910157
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]phenyl]-4-fluorobenzamide
CID 23878220
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 23966557
4-tert-butyl-N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23882847
N-[2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 23826531
4-cyano-N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23933856

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-3,4-difluorobenzamide?
The IUPAC name of N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-3,4-difluorobenzamide (CID 23821988) is N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-3,4-difluorobenzamide is O=C(Nc1cc(C(=O)N2CCCNCC2)ccc1N1CCN(C(=O)c2cccs2)CC1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-3,4-difluorobenzamide?
The InChIKey is UDOSHCWOXMIRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N5O3S/c29-21-6-4-19(17-22(21)30)26(36)32-23-18-20(27(37)34-10-2-8-31-9-11-34)5-7-24(23)33-12-14-35(15-13-33)28(38)25-3-1-16-39-25/h1,3-7,16-18,31H,2,8-15H2,(H,32,36).
What are the key properties of N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-3,4-difluorobenzamide?
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-3,4-difluorobenzamide has a molecular weight of 553.64 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-3,4-difluorobenzamide is sourced from PubChem (CID 23821988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).