1,4-diazepan-1-yl-[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone

C17H21N3O3S — CID 119418599

IUPAC1,4-diazepan-1-yl-[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone
SMILESCOc1cc(C(=O)N2CCCNCC2)ccc1OCc1cscn1
InChIInChI=1S/C17H21N3O3S/c1-22-16-9-13(17(21)20-7-2-5-18-6-8-20)3-4-15(16)23-10-14-11-24-12-19-14/h3-4,9,11-12,18H,2,5-8,10H2,1H3
InChIKeyZYPLOOCPWZJDTH-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.17
Rot. Bonds5

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

1,4-diazepan-1-yl-[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone (PubChem CID 119418599) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone
PubChem CID119418599
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name1,4-diazepan-1-yl-[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone
SMILESCOc1cc(C(=O)N2CCCNCC2)ccc1OCc1cscn1
InChIInChI=1S/C17H21N3O3S/c1-22-16-9-13(17(21)20-7-2-5-18-6-8-20)3-4-15(16)23-10-14-11-24-12-19-14/h3-4,9,11-12,18H,2,5-8,10H2,1H3
InChIKeyZYPLOOCPWZJDTH-UHFFFAOYSA-N
XLogP2.17
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-methoxyphenyl)-[4-[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzoyl]piperazin-1-yl]methanone
CID 37435693
1,4-diazepan-1-yl-(4-ethoxy-3-methoxyphenyl)methanone
CID 119415903
1,4-diazepan-1-yl-[5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone;dihydrochloride
CID 119417426
[2-(aminomethyl)piperidin-1-yl]-[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone
CID 119469673
(4-amino-3,3-dimethylpiperidin-1-yl)-[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone
CID 120813913
[2-(aminomethyl)piperidin-1-yl]-[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone;dihydrochloride
CID 119469672
[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)phenyl]-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methanone
CID 39696938
2-[(2S)-4-[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzoyl]morpholin-2-yl]acetic acid
CID 125120187
3-methoxy-N-methyl-N-piperidin-4-yl-4-(1,3-thiazol-4-ylmethoxy)benzamide;dihydrochloride
CID 119444457
(3-ethoxy-4-methoxyphenyl)-piperazin-1-ylmethanone
CID 39260978
3-methoxy-N-(piperidin-3-ylmethyl)-4-(1,3-thiazol-4-ylmethoxy)benzamide;dihydrochloride
CID 119464467
azetidin-1-yl-[3-(1,3-thiazol-4-ylmethoxy)phenyl]methanone
CID 134041483

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone?
The IUPAC name of 1,4-diazepan-1-yl-[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone (CID 119418599) is 1,4-diazepan-1-yl-[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone?
The canonical SMILES for 1,4-diazepan-1-yl-[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone is COc1cc(C(=O)N2CCCNCC2)ccc1OCc1cscn1.
What is the InChIKey of 1,4-diazepan-1-yl-[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone?
The InChIKey is ZYPLOOCPWZJDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-22-16-9-13(17(21)20-7-2-5-18-6-8-20)3-4-15(16)23-10-14-11-24-12-19-14/h3-4,9,11-12,18H,2,5-8,10H2,1H3.
What are the key properties of 1,4-diazepan-1-yl-[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone?
1,4-diazepan-1-yl-[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone has a molecular weight of 347.44 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone is sourced from PubChem (CID 119418599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).