(3S)-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C22H21N3O5S2 — CID 1034143

IUPAC(3S)-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C22H21N3O5S2/c26-21(20-13-29-18-5-1-2-6-19(18)30-20)24-22-23-17(14-31-22)15-7-9-16(10-8-15)32(27,28)25-11-3-4-12-25/h1-2,5-10,14,20H,3-4,11-13H2,(H,23,24,26)/t20-/m0/s1
InChIKeyUQGXWGVQAVBUGD-FQEVSTJZSA-N
MW471.56 g/mol
LogP3.37
Rot. Bonds5

About (3S)-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 1034143) has the molecular formula C22H21N3O5S2 and a molecular weight of 471.56 g/mol. Its IUPAC name is (3S)-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID1034143
Molecular FormulaC22H21N3O5S2
Molecular Weight471.56 g/mol
Exact Mass471.09
IUPAC Name(3S)-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C22H21N3O5S2/c26-21(20-13-29-18-5-1-2-6-19(18)30-20)24-22-23-17(14-31-22)15-7-9-16(10-8-15)32(27,28)25-11-3-4-12-25/h1-2,5-10,14,20H,3-4,11-13H2,(H,23,24,26)/t20-/m0/s1
InChIKeyUQGXWGVQAVBUGD-FQEVSTJZSA-N
XLogP3.37
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-pyridin-4-yl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5056270
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3576515
(3S)-N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7136506
N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3665007
(3S)-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8747354
ethane;molecular hydrogen;N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 144915932
(3S)-N-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 97060786
(3S)-N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41048927
1-(4-methylphenyl)sulfonyl-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]piperidine-3-carboxamide
CID 16829147
(3S)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51547874
1-(4-methoxyphenyl)sulfonyl-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 16831850
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 16831738

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 1034143) is (3S)-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs1)[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3S)-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is UQGXWGVQAVBUGD-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21N3O5S2/c26-21(20-13-29-18-5-1-2-6-19(18)30-20)24-22-23-17(14-31-22)15-7-9-16(10-8-15)32(27,28)25-11-3-4-12-25/h1-2,5-10,14,20H,3-4,11-13H2,(H,23,24,26)/t20-/m0/s1.
What are the key properties of (3S)-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 471.56 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 1034143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).