2-[[4-carboxy-4-[4-(4-methoxyphenyl)-N-sulfinatoanilino]piperidin-1-yl]methyl]-1,3-thiazole

C23H24N3O5S2- — CID 70034612

IUPAC2-[[4-carboxy-4-[4-(4-methoxyphenyl)-N-sulfinatoanilino]piperidin-1-yl]methyl]-1,3-thiazole
SMILESCOc1ccc(-c2ccc(N(S(=O)[O-])C3(C(=O)O)CCN(Cc4nccs4)CC3)cc2)cc1
InChIInChI=1S/C23H25N3O5S2/c1-31-20-8-4-18(5-9-20)17-2-6-19(7-3-17)26(33(29)30)23(22(27)28)10-13-25(14-11-23)16-21-24-12-15-32-21/h2-9,12,15H,10-11,13-14,16H2,1H3,(H,27,28)(H,29,30)/p-1
InChIKeyVVPPMUDKAZUPLH-UHFFFAOYSA-M
MW486.60 g/mol
LogP3.54
Rot. Bonds8

About 2-[[4-carboxy-4-[4-(4-methoxyphenyl)-N-sulfinatoanilino]piperidin-1-yl]methyl]-1,3-thiazole

2-[[4-carboxy-4-[4-(4-methoxyphenyl)-N-sulfinatoanilino]piperidin-1-yl]methyl]-1,3-thiazole (PubChem CID 70034612) has the molecular formula C23H24N3O5S2- and a molecular weight of 486.60 g/mol. Its IUPAC name is 2-[[4-carboxy-4-[4-(4-methoxyphenyl)-N-sulfinatoanilino]piperidin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[[4-carboxy-4-[4-(4-methoxyphenyl)-N-sulfinatoanilino]piperidin-1-yl]methyl]-1,3-thiazole
PubChem CID70034612
Molecular FormulaC23H24N3O5S2-
Molecular Weight486.60 g/mol
Exact Mass486.12
IUPAC Name2-[[4-carboxy-4-[4-(4-methoxyphenyl)-N-sulfinatoanilino]piperidin-1-yl]methyl]-1,3-thiazole
SMILESCOc1ccc(-c2ccc(N(S(=O)[O-])C3(C(=O)O)CCN(Cc4nccs4)CC3)cc2)cc1
InChIInChI=1S/C23H25N3O5S2/c1-31-20-8-4-18(5-9-20)17-2-6-19(7-3-17)26(33(29)30)23(22(27)28)10-13-25(14-11-23)16-21-24-12-15-32-21/h2-9,12,15H,10-11,13-14,16H2,1H3,(H,27,28)(H,29,30)/p-1
InChIKeyVVPPMUDKAZUPLH-UHFFFAOYSA-M
XLogP3.54
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

4-carboxy-4-[4-(4-methoxyphenyl)-N-sulfinatoanilino]piperidine
CID 70035038
2-[[3-(4-methoxyphenyl)-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 171692594
2-[[3-(4-methoxyphenyl)-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 155825136
2-[[3-(4-methoxyphenyl)spiro[6,7-dihydro-5H-imidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl]methyl]-1,3-thiazole
CID 97440582
2-[[3-(4-methoxyphenyl)-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl]methyl]-1,3-thiazole
CID 97361100
2-[[9-[(3-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155849197
1-[2-(4-methoxyphenyl)-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 110109735
(2R)-6-[(4-methoxyphenyl)methyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine
CID 129475121
(3R)-3-(2-methoxyethyl)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylic acid
CID 97115195
1-(4-carboxy-N-sulfinatoanilino)-4-(4-methoxyphenyl)benzene
CID 91802821
pyridin-4-yl-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 3232838
N-cyclopropyl-1-[(4-methoxyphenyl)methyl]-4-(1,3-thiazol-2-ylamino)piperidine-4-carboxamide
CID 155873799

Frequently Asked Questions

What is the IUPAC name of 2-[[4-carboxy-4-[4-(4-methoxyphenyl)-N-sulfinatoanilino]piperidin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-[[4-carboxy-4-[4-(4-methoxyphenyl)-N-sulfinatoanilino]piperidin-1-yl]methyl]-1,3-thiazole (CID 70034612) is 2-[[4-carboxy-4-[4-(4-methoxyphenyl)-N-sulfinatoanilino]piperidin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[[4-carboxy-4-[4-(4-methoxyphenyl)-N-sulfinatoanilino]piperidin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-[[4-carboxy-4-[4-(4-methoxyphenyl)-N-sulfinatoanilino]piperidin-1-yl]methyl]-1,3-thiazole is COc1ccc(-c2ccc(N(S(=O)[O-])C3(C(=O)O)CCN(Cc4nccs4)CC3)cc2)cc1.
What is the InChIKey of 2-[[4-carboxy-4-[4-(4-methoxyphenyl)-N-sulfinatoanilino]piperidin-1-yl]methyl]-1,3-thiazole?
The InChIKey is VVPPMUDKAZUPLH-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H25N3O5S2/c1-31-20-8-4-18(5-9-20)17-2-6-19(7-3-17)26(33(29)30)23(22(27)28)10-13-25(14-11-23)16-21-24-12-15-32-21/h2-9,12,15H,10-11,13-14,16H2,1H3,(H,27,28)(H,29,30)/p-1.
What are the key properties of 2-[[4-carboxy-4-[4-(4-methoxyphenyl)-N-sulfinatoanilino]piperidin-1-yl]methyl]-1,3-thiazole?
2-[[4-carboxy-4-[4-(4-methoxyphenyl)-N-sulfinatoanilino]piperidin-1-yl]methyl]-1,3-thiazole has a molecular weight of 486.60 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-carboxy-4-[4-(4-methoxyphenyl)-N-sulfinatoanilino]piperidin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 70034612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).