[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone

C21H28ClN3O3S — CID 60588791

IUPAC[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCCN(c3nccs3)CC2)cc(Cl)c1OCCC(C)C
InChIInChI=1S/C21H28ClN3O3S/c1-15(2)5-11-28-19-17(22)13-16(14-18(19)27-3)20(26)24-7-4-8-25(10-9-24)21-23-6-12-29-21/h6,12-15H,4-5,7-11H2,1-3H3
InChIKeyBCEHTMLNGPVXQK-UHFFFAOYSA-N
MW437.99 g/mol
LogP4.58
Rot. Bonds7

About [3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone

[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 60588791) has the molecular formula C21H28ClN3O3S and a molecular weight of 437.99 g/mol. Its IUPAC name is [3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
PubChem CID60588791
Molecular FormulaC21H28ClN3O3S
Molecular Weight437.99 g/mol
Exact Mass437.15
IUPAC Name[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCCN(c3nccs3)CC2)cc(Cl)c1OCCC(C)C
InChIInChI=1S/C21H28ClN3O3S/c1-15(2)5-11-28-19-17(22)13-16(14-18(19)27-3)20(26)24-7-4-8-25(10-9-24)21-23-6-12-29-21/h6,12-15H,4-5,7-11H2,1-3H3
InChIKeyBCEHTMLNGPVXQK-UHFFFAOYSA-N
XLogP4.58
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.99
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 112759581
[3-methoxy-4-(3-methylbutoxy)phenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 51306324
1-[4-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]piperazin-1-yl]ethanone
CID 78777676
(3S)-1-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]piperidine-3-carboxylic acid
CID 119113443
[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809649
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 26758161
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-piperidin-1-ylmethanone
CID 112759339
(2R)-4-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]morpholine-2-carboxylic acid
CID 129468827
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]methanone;hydrochloride
CID 120659326
(3-chloro-5-methoxy-4-propoxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 46692408
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 78777637
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 9081433

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone (CID 60588791) is [3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone is COc1cc(C(=O)N2CCCN(c3nccs3)CC2)cc(Cl)c1OCCC(C)C.
What is the InChIKey of [3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is BCEHTMLNGPVXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O3S/c1-15(2)5-11-28-19-17(22)13-16(14-18(19)27-3)20(26)24-7-4-8-25(10-9-24)21-23-6-12-29-21/h6,12-15H,4-5,7-11H2,1-3H3.
What are the key properties of [3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone?
[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 437.99 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 60588791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).