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

C23H25F3N4O4S2 — CID 25217631

IUPACbenzyl N-[(1S)-5-(sulfamoylamino)-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]pentyl]carbamate
SMILESNS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1csc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C23H25F3N4O4S2/c24-23(25,26)18-11-9-17(10-12-18)21-29-20(15-35-21)19(8-4-5-13-28-36(27,32)33)30-22(31)34-14-16-6-2-1-3-7-16/h1-3,6-7,9-12,15,19,28H,4-5,8,13-14H2,(H,30,31)(H2,27,32,33)/t19-/m0/s1
InChIKeySJUQYIWMSAWWSO-IBGZPJMESA-N
MW542.61 g/mol
LogP4.76
Rot. Bonds11

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

benzyl N-[(1S)-5-(sulfamoylamino)-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]pentyl]carbamate (PubChem CID 25217631) has the molecular formula C23H25F3N4O4S2 and a molecular weight of 542.61 g/mol. Its IUPAC name is benzyl N-[(1S)-5-(sulfamoylamino)-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]pentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-5-(sulfamoylamino)-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]pentyl]carbamate
PubChem CID25217631
Molecular FormulaC23H25F3N4O4S2
Molecular Weight542.61 g/mol
Exact Mass542.13
IUPAC Namebenzyl N-[(1S)-5-(sulfamoylamino)-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]pentyl]carbamate
SMILESNS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1csc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C23H25F3N4O4S2/c24-23(25,26)18-11-9-17(10-12-18)21-29-20(15-35-21)19(8-4-5-13-28-36(27,32)33)30-22(31)34-14-16-6-2-1-3-7-16/h1-3,6-7,9-12,15,19,28H,4-5,8,13-14H2,(H,30,31)(H2,27,32,33)/t19-/m0/s1
InChIKeySJUQYIWMSAWWSO-IBGZPJMESA-N
XLogP4.76
TPSA123.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.61
LogP ≤ 54.76
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

(S)-benzyl 1-(2-phenylthiazol-4-yl)-5-(sulfamoylamino)pentylcarbamate
CID 44572560
(S)-benzyl 1-(2-(4-methoxyphenyl)thiazol-4-yl)-5-(sulfamoylamino)pentylcarbamate
CID 44572561
(S)-benzyl 1-(4-phenylthiazol-2-yl)-5-(sulfamoylamino)pentylcarbamate
CID 44572559
N-[[4-[3-(methoxymethyl)phenyl]-1,3-thiazol-2-yl]-phenylmethyl]acetamide
CID 49778408
N-[(3-fluorophenyl)-[4-[3-(methoxymethyl)phenyl]-1,3-thiazol-2-yl]methyl]acetamide
CID 49786240
N-[(3,4-difluorophenyl)-[4-[3-(methoxymethyl)phenyl]-1,3-thiazol-2-yl]methyl]acetamide
CID 49790082
benzyl N-[2-[2-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-sulfanylpropanoyl]hydrazinyl]-2-oxoethyl]carbamate
CID 10917935
benzyl N-[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate
CID 25216547
benzyl N-[(2S)-1-oxo-6-(sulfamoylamino)-1-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]hexan-2-yl]carbamate
CID 25216679
benzyl N-[(2S)-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate
CID 59028960
tert-butyl N-[(1S)-2-(4-sulfamoyloxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]carbamate
CID 66695090
benzyl 6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67216853

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-5-(sulfamoylamino)-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]pentyl]carbamate?
The IUPAC name of benzyl N-[(1S)-5-(sulfamoylamino)-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]pentyl]carbamate (CID 25217631) is benzyl N-[(1S)-5-(sulfamoylamino)-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]pentyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-5-(sulfamoylamino)-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]pentyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-5-(sulfamoylamino)-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]pentyl]carbamate is NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1csc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of benzyl N-[(1S)-5-(sulfamoylamino)-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]pentyl]carbamate?
The InChIKey is SJUQYIWMSAWWSO-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25F3N4O4S2/c24-23(25,26)18-11-9-17(10-12-18)21-29-20(15-35-21)19(8-4-5-13-28-36(27,32)33)30-22(31)34-14-16-6-2-1-3-7-16/h1-3,6-7,9-12,15,19,28H,4-5,8,13-14H2,(H,30,31)(H2,27,32,33)/t19-/m0/s1.
What are the key properties of benzyl N-[(1S)-5-(sulfamoylamino)-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]pentyl]carbamate?
benzyl N-[(1S)-5-(sulfamoylamino)-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]pentyl]carbamate has a molecular weight of 542.61 g/mol, XLogP of 4.76, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-5-(sulfamoylamino)-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]pentyl]carbamate is sourced from PubChem (CID 25217631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).