(2-phenyl-1,3-thiazol-4-yl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone

C21H27N3OS2 — CID 90568697

IUPAC(2-phenyl-1,3-thiazol-4-yl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1csc(-c2ccccc2)n1)N1CCCSCC1CN1CCCCC1
InChIInChI=1S/C21H27N3OS2/c25-21(19-16-27-20(22-19)17-8-3-1-4-9-17)24-12-7-13-26-15-18(24)14-23-10-5-2-6-11-23/h1,3-4,8-9,16,18H,2,5-7,10-15H2
InChIKeyISFWQYVIIHACPE-UHFFFAOYSA-N
MW401.60 g/mol
LogP4.24
Rot. Bonds4

About (2-phenyl-1,3-thiazol-4-yl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone

(2-phenyl-1,3-thiazol-4-yl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone (PubChem CID 90568697) has the molecular formula C21H27N3OS2 and a molecular weight of 401.60 g/mol. Its IUPAC name is (2-phenyl-1,3-thiazol-4-yl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name(2-phenyl-1,3-thiazol-4-yl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
PubChem CID90568697
Molecular FormulaC21H27N3OS2
Molecular Weight401.60 g/mol
Exact Mass401.16
IUPAC Name(2-phenyl-1,3-thiazol-4-yl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1csc(-c2ccccc2)n1)N1CCCSCC1CN1CCCCC1
InChIInChI=1S/C21H27N3OS2/c25-21(19-16-27-20(22-19)17-8-3-1-4-9-17)24-12-7-13-26-15-18(24)14-23-10-5-2-6-11-23/h1,3-4,8-9,16,18H,2,5-7,10-15H2
InChIKeyISFWQYVIIHACPE-UHFFFAOYSA-N
XLogP4.24
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.60
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]-quinoxalin-2-ylmethanone
CID 90568921
[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 71685067
naphthalen-1-yl-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568465
furan-2-yl-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568873
(2-bromophenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568806
(2-phenoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568740
(2-iodophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568446
(2-phenyl-1,3-thiazol-4-yl)-[2-(pyridin-3-yloxymethyl)piperidin-1-yl]methanone
CID 159745251
(2,6-difluorophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568447
(4-methoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568787
2-phenoxy-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 90568472
2-(1H-indol-3-yl)-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 90568381

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-thiazol-4-yl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The IUPAC name of (2-phenyl-1,3-thiazol-4-yl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone (CID 90568697) is (2-phenyl-1,3-thiazol-4-yl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for (2-phenyl-1,3-thiazol-4-yl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for (2-phenyl-1,3-thiazol-4-yl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone is O=C(c1csc(-c2ccccc2)n1)N1CCCSCC1CN1CCCCC1.
What is the InChIKey of (2-phenyl-1,3-thiazol-4-yl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The InChIKey is ISFWQYVIIHACPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3OS2/c25-21(19-16-27-20(22-19)17-8-3-1-4-9-17)24-12-7-13-26-15-18(24)14-23-10-5-2-6-11-23/h1,3-4,8-9,16,18H,2,5-7,10-15H2.
What are the key properties of (2-phenyl-1,3-thiazol-4-yl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone?
(2-phenyl-1,3-thiazol-4-yl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone has a molecular weight of 401.60 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-thiazol-4-yl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 90568697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).