[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone

C25H29N3O2S — CID 38991132

IUPAC[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone
SMILESCc1nc(COc2ccc(C(=O)N3CCCN(Cc4ccccc4C)CC3)cc2)cs1
InChIInChI=1S/C25H29N3O2S/c1-19-6-3-4-7-22(19)16-27-12-5-13-28(15-14-27)25(29)21-8-10-24(11-9-21)30-17-23-18-31-20(2)26-23/h3-4,6-11,18H,5,12-17H2,1-2H3
InChIKeyVOOLJSCSPIIUSO-UHFFFAOYSA-N
MW435.59 g/mol
LogP4.69
Rot. Bonds6

About [4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone

[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone (PubChem CID 38991132) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is [4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone.

Molecular Properties

Compound Name[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone
PubChem CID38991132
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC Name[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone
SMILESCc1nc(COc2ccc(C(=O)N3CCCN(Cc4ccccc4C)CC3)cc2)cs1
InChIInChI=1S/C25H29N3O2S/c1-19-6-3-4-7-22(19)16-27-12-5-13-28(15-14-27)25(29)21-8-10-24(11-9-21)30-17-23-18-31-20(2)26-23/h3-4,6-11,18H,5,12-17H2,1-2H3
InChIKeyVOOLJSCSPIIUSO-UHFFFAOYSA-N
XLogP4.69
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-benzylpiperazin-1-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone
CID 9041632
1-[4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoyl]piperazin-1-yl]ethanone
CID 29202246
[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 9226694
[4-[(4-methoxyphenoxy)methyl]phenyl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325642
(5-bromothiophen-3-yl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 38987721
(1-benzoylpiperidin-4-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 23823635
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 780102
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone
CID 9225627
(4-methylpiperidin-1-yl)-[1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoyl]piperidin-4-yl]methanone
CID 55949056
methyl 4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzoate
CID 8642324
(4-methoxy-2-pyridinyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 75371941
[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 46969503

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone?
The IUPAC name of [4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone (CID 38991132) is [4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone.
What is the SMILES notation for [4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone?
The canonical SMILES for [4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone is Cc1nc(COc2ccc(C(=O)N3CCCN(Cc4ccccc4C)CC3)cc2)cs1.
What is the InChIKey of [4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone?
The InChIKey is VOOLJSCSPIIUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S/c1-19-6-3-4-7-22(19)16-27-12-5-13-28(15-14-27)25(29)21-8-10-24(11-9-21)30-17-23-18-31-20(2)26-23/h3-4,6-11,18H,5,12-17H2,1-2H3.
What are the key properties of [4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone?
[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone has a molecular weight of 435.59 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone is sourced from PubChem (CID 38991132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).