N-[4-[2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide

C25H25N5O2S — CID 31342747

IUPACN-[4-[2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
SMILESN#Cc1ccc(CN2CCCN(C(=O)Cc3csc(NC(=O)c4ccccc4)n3)CC2)cc1
InChIInChI=1S/C25H25N5O2S/c26-16-19-7-9-20(10-8-19)17-29-11-4-12-30(14-13-29)23(31)15-22-18-33-25(27-22)28-24(32)21-5-2-1-3-6-21/h1-3,5-10,18H,4,11-15,17H2,(H,27,28,32)
InChIKeyIYXFLHKUJCQDGO-UHFFFAOYSA-N
MW459.58 g/mol
LogP3.54
Rot. Bonds6

About N-[4-[2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide

N-[4-[2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 31342747) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is N-[4-[2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-[2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
PubChem CID31342747
Molecular FormulaC25H25N5O2S
Molecular Weight459.58 g/mol
Exact Mass459.17
IUPAC NameN-[4-[2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
SMILESN#Cc1ccc(CN2CCCN(C(=O)Cc3csc(NC(=O)c4ccccc4)n3)CC2)cc1
InChIInChI=1S/C25H25N5O2S/c26-16-19-7-9-20(10-8-19)17-29-11-4-12-30(14-13-29)23(31)15-22-18-33-25(27-22)28-24(32)21-5-2-1-3-6-21/h1-3,5-10,18H,4,11-15,17H2,(H,27,28,32)
InChIKeyIYXFLHKUJCQDGO-UHFFFAOYSA-N
XLogP3.54
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118847
N-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]acetamide
CID 29173280
4-[[4-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 38137483
1-(4-benzylpiperazin-1-yl)-2-[2-(methylamino)-1,3-thiazol-4-yl]ethanone
CID 110386215
N-[4-[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 55720912
N-[4-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 41160057
N-[1-[2-(2-benzamido-1,3-thiazol-4-yl)acetyl]piperidin-4-yl]benzamide
CID 41483133
4-chloro-N-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazol-2-yl]benzamide
CID 18567922
1-(4-benzyl-1,4-diazepan-1-yl)-2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]ethanone
CID 112803915
N-[4-[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide
CID 55840806
4-[[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]methyl]benzonitrile
CID 27755112
N-[(2R)-1-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 31118974

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of N-[4-[2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide (CID 31342747) is N-[4-[2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for N-[4-[2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for N-[4-[2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide is N#Cc1ccc(CN2CCCN(C(=O)Cc3csc(NC(=O)c4ccccc4)n3)CC2)cc1.
What is the InChIKey of N-[4-[2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is IYXFLHKUJCQDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S/c26-16-19-7-9-20(10-8-19)17-29-11-4-12-30(14-13-29)23(31)15-22-18-33-25(27-22)28-24(32)21-5-2-1-3-6-21/h1-3,5-10,18H,4,11-15,17H2,(H,27,28,32).
What are the key properties of N-[4-[2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide?
N-[4-[2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 459.58 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 31342747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).