benzyl N-[(1S)-1-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate

C23H28N4O5S2 — CID 44572561

IUPACbenzyl N-[(1S)-1-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate
SMILESCOc1ccc(-c2nc([C@H](CCCCNS(N)(=O)=O)NC(=O)OCc3ccccc3)cs2)cc1
InChIInChI=1S/C23H28N4O5S2/c1-31-19-12-10-18(11-13-19)22-26-21(16-33-22)20(9-5-6-14-25-34(24,29)30)27-23(28)32-15-17-7-3-2-4-8-17/h2-4,7-8,10-13,16,20,25H,5-6,9,14-15H2,1H3,(H,27,28)(H2,24,29,30)/t20-/m0/s1
InChIKeyGTGNAUXPRWWJOU-FQEVSTJZSA-N
MW504.63 g/mol
LogP3.75
Rot. Bonds12

About benzyl N-[(1S)-1-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate

benzyl N-[(1S)-1-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate (PubChem CID 44572561) has the molecular formula C23H28N4O5S2 and a molecular weight of 504.63 g/mol. Its IUPAC name is benzyl N-[(1S)-1-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate
PubChem CID44572561
Molecular FormulaC23H28N4O5S2
Molecular Weight504.63 g/mol
Exact Mass504.15
IUPAC Namebenzyl N-[(1S)-1-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate
SMILESCOc1ccc(-c2nc([C@H](CCCCNS(N)(=O)=O)NC(=O)OCc3ccccc3)cs2)cc1
InChIInChI=1S/C23H28N4O5S2/c1-31-19-12-10-18(11-13-19)22-26-21(16-33-22)20(9-5-6-14-25-34(24,29)30)27-23(28)32-15-17-7-3-2-4-8-17/h2-4,7-8,10-13,16,20,25H,5-6,9,14-15H2,1H3,(H,27,28)(H2,24,29,30)/t20-/m0/s1
InChIKeyGTGNAUXPRWWJOU-FQEVSTJZSA-N
XLogP3.75
TPSA132.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[[4,5-Bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-methylurea
CID 10022853
2-Acetylaminomethyl-4,5-bis(4-methoxyphenyl)thiazole
CID 10044540
N-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-phenylsulfanylacetamide
CID 10050685
N-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-methylsulfanylacetamide
CID 10364476
4,5-Bis(4-methoxyphenyl)-2-(3-isopropylureidomethyl)thiazole
CID 10431761
(S)-benzyl 1-(2-(4-(2-(dimethylamino)ethoxy)phenyl)thiazol-4-yl)-5-(sulfamoylamino)pentylcarbamate
CID 25217513
(S)-benzyl 1-(4-(4-methoxyphenyl)thiazol-2-ylamino)-1-oxo-6-(sulfamoylamino)hexan-2-ylcarbamate
CID 44572406
(S)-benzyl 1-(2-phenylthiazol-4-yl)-5-(sulfamoylamino)pentylcarbamate
CID 44572560
4-[2-[4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]thiazol-4-yl]benzonitrile
CID 71292660
N,2-bis[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 1472618
Ethyl 4-(2-((2-((4-(4-methoxyphenyl)thiazol-2-yl)amino)-2-oxoethyl)thio)acetyl)piperazine-1-carboxylate
CID 3239019
2-benzyl-N-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3428654

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate?
The IUPAC name of benzyl N-[(1S)-1-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate (CID 44572561) is benzyl N-[(1S)-1-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-1-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-1-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate is COc1ccc(-c2nc([C@H](CCCCNS(N)(=O)=O)NC(=O)OCc3ccccc3)cs2)cc1.
What is the InChIKey of benzyl N-[(1S)-1-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate?
The InChIKey is GTGNAUXPRWWJOU-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H28N4O5S2/c1-31-19-12-10-18(11-13-19)22-26-21(16-33-22)20(9-5-6-14-25-34(24,29)30)27-23(28)32-15-17-7-3-2-4-8-17/h2-4,7-8,10-13,16,20,25H,5-6,9,14-15H2,1H3,(H,27,28)(H2,24,29,30)/t20-/m0/s1.
What are the key properties of benzyl N-[(1S)-1-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate?
benzyl N-[(1S)-1-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate has a molecular weight of 504.63 g/mol, XLogP of 3.75, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate is sourced from PubChem (CID 44572561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).