[4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid

C23H27N3O5S2 — CID 24816137

IUPAC[4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid
SMILESCOc1cccc(-c2csc([C@H](Cc3ccc(NS(=O)(=O)O)cc3)NC(=O)C(C)(C)C)n2)c1
InChIInChI=1S/C23H27N3O5S2/c1-23(2,3)22(27)25-19(12-15-8-10-17(11-9-15)26-33(28,29)30)21-24-20(14-32-21)16-6-5-7-18(13-16)31-4/h5-11,13-14,19,26H,12H2,1-4H3,(H,25,27)(H,28,29,30)/t19-/m0/s1
InChIKeySPXYGWSITXECNH-IBGZPJMESA-N
MW489.62 g/mol
LogP4.48
Rot. Bonds8

About [4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid

[4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid (PubChem CID 24816137) has the molecular formula C23H27N3O5S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is [4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid
PubChem CID24816137
Molecular FormulaC23H27N3O5S2
Molecular Weight489.62 g/mol
Exact Mass489.14
IUPAC Name[4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid
SMILESCOc1cccc(-c2csc([C@H](Cc3ccc(NS(=O)(=O)O)cc3)NC(=O)C(C)(C)C)n2)c1
InChIInChI=1S/C23H27N3O5S2/c1-23(2,3)22(27)25-19(12-15-8-10-17(11-9-15)26-33(28,29)30)21-24-20(14-32-21)16-6-5-7-18(13-16)31-4/h5-11,13-14,19,26H,12H2,1-4H3,(H,25,27)(H,28,29,30)/t19-/m0/s1
InChIKeySPXYGWSITXECNH-IBGZPJMESA-N
XLogP4.48
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-{4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]phenyl}-1-(thiophene-2-sulfonyl)piperidine-4-carboxamide
CID 25187968
2-(3-methoxyphenyl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 2796264
N-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-methylsulfanylacetamide
CID 10364476
(S)-benzyl 1-(2-(4-methoxyphenyl)thiazol-4-yl)-5-(sulfamoylamino)pentylcarbamate
CID 44572561
N-[(3-methoxyphenyl)-[4-(2-methylphenyl)-1,3-thiazol-2-yl]methyl]acetamide
CID 46943546
N-[[4-(4-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-phenylmethyl]acetamide
CID 46943638
N-[(3,4-difluorophenyl)-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]methyl]acetamide
CID 46948616
N-[(3-fluorophenyl)-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]methyl]acetamide
CID 49778585
N-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]-(3-methoxyphenyl)methyl]acetamide
CID 49786331
N-[(3,4-difluorophenyl)-[4-(4-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]methyl]acetamide
CID 49789395
N-[(3-methoxyphenyl)-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]methyl]acetamide
CID 49789516
N-[[4-(4-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-(3-fluorophenyl)methyl]acetamide
CID 49789840

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid?
The IUPAC name of [4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid (CID 24816137) is [4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid is COc1cccc(-c2csc([C@H](Cc3ccc(NS(=O)(=O)O)cc3)NC(=O)C(C)(C)C)n2)c1.
What is the InChIKey of [4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid?
The InChIKey is SPXYGWSITXECNH-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27N3O5S2/c1-23(2,3)22(27)25-19(12-15-8-10-17(11-9-15)26-33(28,29)30)21-24-20(14-32-21)16-6-5-7-18(13-16)31-4/h5-11,13-14,19,26H,12H2,1-4H3,(H,25,27)(H,28,29,30)/t19-/m0/s1.
What are the key properties of [4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid?
[4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid has a molecular weight of 489.62 g/mol, XLogP of 4.48, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 24816137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).