3-propan-2-yl-6-[4-(thiophene-3-carbonyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one

C19H21N3O5S2 — CID 53121350

IUPAC3-propan-2-yl-6-[4-(thiophene-3-carbonyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one
SMILESCC(C)n1c(=O)oc2cc(S(=O)(=O)N3CCN(C(=O)c4ccsc4)CC3)ccc21
InChIInChI=1S/C19H21N3O5S2/c1-13(2)22-16-4-3-15(11-17(16)27-19(22)24)29(25,26)21-8-6-20(7-9-21)18(23)14-5-10-28-12-14/h3-5,10-13H,6-9H2,1-2H3
InChIKeyKNDMHNKEFGPKTH-UHFFFAOYSA-N
MW435.53 g/mol
LogP2.38
Rot. Bonds4

About 3-propan-2-yl-6-[4-(thiophene-3-carbonyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one

3-propan-2-yl-6-[4-(thiophene-3-carbonyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one (PubChem CID 53121350) has the molecular formula C19H21N3O5S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 3-propan-2-yl-6-[4-(thiophene-3-carbonyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-propan-2-yl-6-[4-(thiophene-3-carbonyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one
PubChem CID53121350
Molecular FormulaC19H21N3O5S2
Molecular Weight435.53 g/mol
Exact Mass435.09
IUPAC Name3-propan-2-yl-6-[4-(thiophene-3-carbonyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one
SMILESCC(C)n1c(=O)oc2cc(S(=O)(=O)N3CCN(C(=O)c4ccsc4)CC3)ccc21
InChIInChI=1S/C19H21N3O5S2/c1-13(2)22-16-4-3-15(11-17(16)27-19(22)24)29(25,26)21-8-6-20(7-9-21)18(23)14-5-10-28-12-14/h3-5,10-13H,6-9H2,1-2H3
InChIKeyKNDMHNKEFGPKTH-UHFFFAOYSA-N
XLogP2.38
TPSA92.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one
CID 53121356
6-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-3-propan-2-yl-1,3-benzoxazol-2-one
CID 16673813
3-propan-2-yl-6-[4-(3-thiophen-2-ylprop-2-enoyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one
CID 71843379
6-[4-[3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one
CID 71843381
6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one
CID 53121362
6-[4-[3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one
CID 71843378
3-ethyl-6-[4-(3-methylbenzoyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one
CID 53121305
N-(3-methylbutyl)-2-[1-[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]acetamide
CID 53124919
2-ethyl-6-[4-(thiophene-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53065023
6-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one
CID 46384936
6-[4-(3-chlorobenzoyl)piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzoxazol-2-one
CID 53121288
N-(4-chlorophenyl)-2-[1-[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]acetamide
CID 53124902

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-6-[4-(thiophene-3-carbonyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one?
The IUPAC name of 3-propan-2-yl-6-[4-(thiophene-3-carbonyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one (CID 53121350) is 3-propan-2-yl-6-[4-(thiophene-3-carbonyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-propan-2-yl-6-[4-(thiophene-3-carbonyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-propan-2-yl-6-[4-(thiophene-3-carbonyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one is CC(C)n1c(=O)oc2cc(S(=O)(=O)N3CCN(C(=O)c4ccsc4)CC3)ccc21.
What is the InChIKey of 3-propan-2-yl-6-[4-(thiophene-3-carbonyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one?
The InChIKey is KNDMHNKEFGPKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S2/c1-13(2)22-16-4-3-15(11-17(16)27-19(22)24)29(25,26)21-8-6-20(7-9-21)18(23)14-5-10-28-12-14/h3-5,10-13H,6-9H2,1-2H3.
What are the key properties of 3-propan-2-yl-6-[4-(thiophene-3-carbonyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one?
3-propan-2-yl-6-[4-(thiophene-3-carbonyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one has a molecular weight of 435.53 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-6-[4-(thiophene-3-carbonyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 53121350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).