(2-phenyl-1,3-benzoxazol-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone

C25H23N5O3S — CID 66840610

IUPAC(2-phenyl-1,3-benzoxazol-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
SMILESO=C(c1ccc2nc(-c3ccccc3)oc2c1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1
InChIInChI=1S/C25H23N5O3S/c31-24(18-6-7-20-21(14-18)33-22(27-20)17-4-2-1-3-5-17)30-15-19(16-30)28-9-11-29(12-10-28)25(32)23-26-8-13-34-23/h1-8,13-14,19H,9-12,15-16H2
InChIKeyYMWIFLSVWKRURH-UHFFFAOYSA-N
MW473.56 g/mol
LogP3.23
Rot. Bonds4

About (2-phenyl-1,3-benzoxazol-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone

(2-phenyl-1,3-benzoxazol-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone (PubChem CID 66840610) has the molecular formula C25H23N5O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is (2-phenyl-1,3-benzoxazol-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name(2-phenyl-1,3-benzoxazol-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
PubChem CID66840610
Molecular FormulaC25H23N5O3S
Molecular Weight473.56 g/mol
Exact Mass473.15
IUPAC Name(2-phenyl-1,3-benzoxazol-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
SMILESO=C(c1ccc2nc(-c3ccccc3)oc2c1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1
InChIInChI=1S/C25H23N5O3S/c31-24(18-6-7-20-21(14-18)33-22(27-20)17-4-2-1-3-5-17)30-15-19(16-30)28-9-11-29(12-10-28)25(32)23-26-8-13-34-23/h1-8,13-14,19H,9-12,15-16H2
InChIKeyYMWIFLSVWKRURH-UHFFFAOYSA-N
XLogP3.23
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide
CID 56924986
1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[(2-methyl-1,3-benzoxazole-6-carbonyl)-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 59603310
1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2-propan-2-yl-1,3-benzoxazole-6-carbonyl)amino]-1-phenylbutan-2-yl]carbamate
CID 59603321
1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[1,3-benzoxazole-6-carbonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59603326
1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[(2-ethyl-1,3-benzoxazole-6-carbonyl)-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59603336
1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2-phenyl-1,3-benzoxazole-6-carbonyl)amino]-1-phenylbutan-2-yl]carbamate
CID 59603337
(2-Phenyl-1,3-benzoxazol-6-yl)-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66840173
2-(2-fluorobenzyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,3-benzoxazole-6-carboxamide
CID 24790230
2-[(3,4-dimethoxyphenyl)methyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,3-benzoxazole-6-carboxamide
CID 24790304
2-(2-fluorobenzyl)-N-methyl-N-[1-(2-pyridinyl)ethyl]-1,3-benzoxazole-6-carboxamide
CID 24790318
2-cyclohexyl-N-(2-pyridinylmethyl)-1,3-benzoxazole-6-carboxamide
CID 24817675
N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide
CID 44522135

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-benzoxazol-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
The IUPAC name of (2-phenyl-1,3-benzoxazol-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone (CID 66840610) is (2-phenyl-1,3-benzoxazol-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone.
What is the SMILES notation for (2-phenyl-1,3-benzoxazol-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
The canonical SMILES for (2-phenyl-1,3-benzoxazol-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone is O=C(c1ccc2nc(-c3ccccc3)oc2c1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1.
What is the InChIKey of (2-phenyl-1,3-benzoxazol-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
The InChIKey is YMWIFLSVWKRURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3S/c31-24(18-6-7-20-21(14-18)33-22(27-20)17-4-2-1-3-5-17)30-15-19(16-30)28-9-11-29(12-10-28)25(32)23-26-8-13-34-23/h1-8,13-14,19H,9-12,15-16H2.
What are the key properties of (2-phenyl-1,3-benzoxazol-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
(2-phenyl-1,3-benzoxazol-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone has a molecular weight of 473.56 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-benzoxazol-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 66840610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).