[3-chloro-4-[5-[2-(3-methylbutyl)pyrazol-3-yl]thiophen-3-yl]phenyl]-morpholin-4-ylmethanone

C23H26ClN3O2S — CID 134273225

IUPAC[3-chloro-4-[5-[2-(3-methylbutyl)pyrazol-3-yl]thiophen-3-yl]phenyl]-morpholin-4-ylmethanone
SMILESCC(C)CCn1nccc1-c1cc(-c2ccc(C(=O)N3CCOCC3)cc2Cl)cs1
InChIInChI=1S/C23H26ClN3O2S/c1-16(2)6-8-27-21(5-7-25-27)22-14-18(15-30-22)19-4-3-17(13-20(19)24)23(28)26-9-11-29-12-10-26/h3-5,7,13-16H,6,8-12H2,1-2H3
InChIKeyJZEVAZOCBZKUGZ-UHFFFAOYSA-N
MW444.00 g/mol
LogP5.45
Rot. Bonds6

About [3-chloro-4-[5-[2-(3-methylbutyl)pyrazol-3-yl]thiophen-3-yl]phenyl]-morpholin-4-ylmethanone

[3-chloro-4-[5-[2-(3-methylbutyl)pyrazol-3-yl]thiophen-3-yl]phenyl]-morpholin-4-ylmethanone (PubChem CID 134273225) has the molecular formula C23H26ClN3O2S and a molecular weight of 444.00 g/mol. Its IUPAC name is [3-chloro-4-[5-[2-(3-methylbutyl)pyrazol-3-yl]thiophen-3-yl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-chloro-4-[5-[2-(3-methylbutyl)pyrazol-3-yl]thiophen-3-yl]phenyl]-morpholin-4-ylmethanone
PubChem CID134273225
Molecular FormulaC23H26ClN3O2S
Molecular Weight444.00 g/mol
Exact Mass443.14
IUPAC Name[3-chloro-4-[5-[2-(3-methylbutyl)pyrazol-3-yl]thiophen-3-yl]phenyl]-morpholin-4-ylmethanone
SMILESCC(C)CCn1nccc1-c1cc(-c2ccc(C(=O)N3CCOCC3)cc2Cl)cs1
InChIInChI=1S/C23H26ClN3O2S/c1-16(2)6-8-27-21(5-7-25-27)22-14-18(15-30-22)19-4-3-17(13-20(19)24)23(28)26-9-11-29-12-10-26/h3-5,7,13-16H,6,8-12H2,1-2H3
InChIKeyJZEVAZOCBZKUGZ-UHFFFAOYSA-N
XLogP5.45
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.00
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-morpholin-4-ylmethanone
CID 134273167
[4-[5-[6-amino-2-(2-methylpropyl)pyrimidin-4-yl]thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone
CID 134273240
[3-chloro-4-[5-[2-(dimethylamino)-4-pyridinyl]thiophen-3-yl]phenyl]-piperidin-1-ylmethanone
CID 134273266
[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-(3,3-difluoropyrrolidin-1-yl)methanone
CID 134273160
[4-[5-(1-benzothiophen-3-yl)thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone
CID 134273296
[4-[5-[2-[butyl(propyl)amino]pyrimidin-4-yl]thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone
CID 134273246
[(3R)-3-aminopiperidin-1-yl]-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]methanone
CID 140844470
[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-morpholin-4-ylmethanone
CID 112762926
tert-butyl N-[1-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperidin-3-yl]carbamate
CID 134273165
1-[1-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperidin-3-yl]-3-cyclopropylurea
CID 134277224
(4-chloro-3-phenylphenyl)-morpholin-4-ylmethanone
CID 110675198
N-(3-methylbutyl)-2-(morpholine-4-carbonyl)pyridine-4-carboxamide
CID 109083009

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[5-[2-(3-methylbutyl)pyrazol-3-yl]thiophen-3-yl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [3-chloro-4-[5-[2-(3-methylbutyl)pyrazol-3-yl]thiophen-3-yl]phenyl]-morpholin-4-ylmethanone (CID 134273225) is [3-chloro-4-[5-[2-(3-methylbutyl)pyrazol-3-yl]thiophen-3-yl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-chloro-4-[5-[2-(3-methylbutyl)pyrazol-3-yl]thiophen-3-yl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-chloro-4-[5-[2-(3-methylbutyl)pyrazol-3-yl]thiophen-3-yl]phenyl]-morpholin-4-ylmethanone is CC(C)CCn1nccc1-c1cc(-c2ccc(C(=O)N3CCOCC3)cc2Cl)cs1.
What is the InChIKey of [3-chloro-4-[5-[2-(3-methylbutyl)pyrazol-3-yl]thiophen-3-yl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is JZEVAZOCBZKUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O2S/c1-16(2)6-8-27-21(5-7-25-27)22-14-18(15-30-22)19-4-3-17(13-20(19)24)23(28)26-9-11-29-12-10-26/h3-5,7,13-16H,6,8-12H2,1-2H3.
What are the key properties of [3-chloro-4-[5-[2-(3-methylbutyl)pyrazol-3-yl]thiophen-3-yl]phenyl]-morpholin-4-ylmethanone?
[3-chloro-4-[5-[2-(3-methylbutyl)pyrazol-3-yl]thiophen-3-yl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 444.00 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[5-[2-(3-methylbutyl)pyrazol-3-yl]thiophen-3-yl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 134273225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).