[4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(2-pyridin-4-yl-1,3-thiazol-4-yl)methanone

C25H26N6OS — CID 3861578

IUPAC[4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(2-pyridin-4-yl-1,3-thiazol-4-yl)methanone
SMILESO=C(c1csc(-c2ccncc2)n1)N1CCCN(Cc2nccn2Cc2ccccc2)CC1
InChIInChI=1S/C25H26N6OS/c32-25(22-19-33-24(28-22)21-7-9-26-10-8-21)30-13-4-12-29(15-16-30)18-23-27-11-14-31(23)17-20-5-2-1-3-6-20/h1-3,5-11,14,19H,4,12-13,15-18H2
InChIKeyKHJLONWZADAJMG-UHFFFAOYSA-N
MW458.59 g/mol
LogP3.80
Rot. Bonds6

About [4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(2-pyridin-4-yl-1,3-thiazol-4-yl)methanone

[4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(2-pyridin-4-yl-1,3-thiazol-4-yl)methanone (PubChem CID 3861578) has the molecular formula C25H26N6OS and a molecular weight of 458.59 g/mol. Its IUPAC name is [4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(2-pyridin-4-yl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(2-pyridin-4-yl-1,3-thiazol-4-yl)methanone
PubChem CID3861578
Molecular FormulaC25H26N6OS
Molecular Weight458.59 g/mol
Exact Mass458.19
IUPAC Name[4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(2-pyridin-4-yl-1,3-thiazol-4-yl)methanone
SMILESO=C(c1csc(-c2ccncc2)n1)N1CCCN(Cc2nccn2Cc2ccccc2)CC1
InChIInChI=1S/C25H26N6OS/c32-25(22-19-33-24(28-22)21-7-9-26-10-8-21)30-13-4-12-29(15-16-30)18-23-27-11-14-31(23)17-20-5-2-1-3-6-20/h1-3,5-11,14,19H,4,12-13,15-18H2
InChIKeyKHJLONWZADAJMG-UHFFFAOYSA-N
XLogP3.80
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

(4-benzyl-1,4-diazepan-1-yl)-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone
CID 18157558
ethenyl 4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepane-1-carboxylate
CID 3454989
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 55474755
1-[4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone
CID 4665269
2-[4-(2-phenyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 51255758
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-benzyl-1,4-diazepan-1-yl)methanone
CID 120615804
methyl 4-[(1-benzylimidazol-2-yl)methyl]piperazine-1-carboxylate
CID 78900342
(4-benzyl-1,4-diazepan-1-yl)-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methanone
CID 18157563
[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 55629311
[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 55683750
(2-phenyl-1,3-thiazol-4-yl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 18115382
(2-benzyl-1,3-thiazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 35385015

Frequently Asked Questions

What is the IUPAC name of [4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(2-pyridin-4-yl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(2-pyridin-4-yl-1,3-thiazol-4-yl)methanone (CID 3861578) is [4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(2-pyridin-4-yl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(2-pyridin-4-yl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(2-pyridin-4-yl-1,3-thiazol-4-yl)methanone is O=C(c1csc(-c2ccncc2)n1)N1CCCN(Cc2nccn2Cc2ccccc2)CC1.
What is the InChIKey of [4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(2-pyridin-4-yl-1,3-thiazol-4-yl)methanone?
The InChIKey is KHJLONWZADAJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6OS/c32-25(22-19-33-24(28-22)21-7-9-26-10-8-21)30-13-4-12-29(15-16-30)18-23-27-11-14-31(23)17-20-5-2-1-3-6-20/h1-3,5-11,14,19H,4,12-13,15-18H2.
What are the key properties of [4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(2-pyridin-4-yl-1,3-thiazol-4-yl)methanone?
[4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(2-pyridin-4-yl-1,3-thiazol-4-yl)methanone has a molecular weight of 458.59 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(2-pyridin-4-yl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 3861578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).