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

C23H28N4O4S2 — CID 74432825

IUPACbenzyl N-[1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate
SMILESCc1cccc(-c2nc(C(CCCCNS(N)(=O)=O)NC(=O)OCc3ccccc3)cs2)c1
InChIInChI=1S/C23H28N4O4S2/c1-17-8-7-11-19(14-17)22-26-21(16-32-22)20(12-5-6-13-25-33(24,29)30)27-23(28)31-15-18-9-3-2-4-10-18/h2-4,7-11,14,16,20,25H,5-6,12-13,15H2,1H3,(H,27,28)(H2,24,29,30)
InChIKeyHERGMWRQJSQSIA-UHFFFAOYSA-N
MW488.64 g/mol
LogP4.05
Rot. Bonds11

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

benzyl N-[1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate (PubChem CID 74432825) has the molecular formula C23H28N4O4S2 and a molecular weight of 488.64 g/mol. Its IUPAC name is benzyl N-[1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate
PubChem CID74432825
Molecular FormulaC23H28N4O4S2
Molecular Weight488.64 g/mol
Exact Mass488.16
IUPAC Namebenzyl N-[1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate
SMILESCc1cccc(-c2nc(C(CCCCNS(N)(=O)=O)NC(=O)OCc3ccccc3)cs2)c1
InChIInChI=1S/C23H28N4O4S2/c1-17-8-7-11-19(14-17)22-26-21(16-32-22)20(12-5-6-13-25-33(24,29)30)27-23(28)31-15-18-9-3-2-4-10-18/h2-4,7-11,14,16,20,25H,5-6,12-13,15H2,1H3,(H,27,28)(H2,24,29,30)
InChIKeyHERGMWRQJSQSIA-UHFFFAOYSA-N
XLogP4.05
TPSA123.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[1-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate
CID 74432826
benzyl N-[(1S)-1-(2-pyridin-4-yl-1,3-thiazol-4-yl)-5-(sulfamoylamino)pentyl]carbamate
CID 25217286
benzyl N-[(1S)-1-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate
CID 25217285
benzyl N-[(1S)-1-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]-5-(methylamino)pentyl]carbamate
CID 143593013
benzyl N-[(1S)-1-(1-methyl-5-phenyl-1,2,4-triazol-3-yl)-5-(sulfamoylamino)pentyl]carbamate
CID 25217398
benzyl N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(sulfamoylamino)pentyl]carbamate
CID 59028888
benzyl N-[(1S)-1-[3-(3-phenylphenyl)-1,2,4-oxadiazol-5-yl]-5-(sulfamoylamino)pentyl]carbamate
CID 71148025
ethyl 2-[[(2S)-2-(phenylmethoxycarbonylamino)-6-(sulfamoylamino)hexanoyl]amino]-1,3-thiazole-4-carboxylate
CID 44572405
benzyl N-[(2S)-1-[[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate
CID 59028862
benzyl N-[(1S)-1-benzo[e][1,3]benzoxazol-2-yl-5-(sulfamoylamino)pentyl]carbamate
CID 143593021
(3S)-3-(2-methyl-1,3-thiazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104863011
benzyl N-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)-6-(sulfamoylamino)hexan-2-yl]carbamate
CID 59028941

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate?
The IUPAC name of benzyl N-[1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate (CID 74432825) is benzyl N-[1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate.
What is the SMILES notation for benzyl N-[1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate?
The canonical SMILES for benzyl N-[1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate is Cc1cccc(-c2nc(C(CCCCNS(N)(=O)=O)NC(=O)OCc3ccccc3)cs2)c1.
What is the InChIKey of benzyl N-[1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate?
The InChIKey is HERGMWRQJSQSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S2/c1-17-8-7-11-19(14-17)22-26-21(16-32-22)20(12-5-6-13-25-33(24,29)30)27-23(28)31-15-18-9-3-2-4-10-18/h2-4,7-11,14,16,20,25H,5-6,12-13,15H2,1H3,(H,27,28)(H2,24,29,30).
What are the key properties of benzyl N-[1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate?
benzyl N-[1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate has a molecular weight of 488.64 g/mol, XLogP of 4.05, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate is sourced from PubChem (CID 74432825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).