benzyl N-[(2S)-1-oxo-6-(sulfamoylamino)-1-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]hexan-2-yl]carbamate

C24H26F3N5O5S2 — CID 25216679

IUPACbenzyl N-[(2S)-1-oxo-6-(sulfamoylamino)-1-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]hexan-2-yl]carbamate
SMILESNS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc(-c2ccc(C(F)(F)F)cc2)cs1
InChIInChI=1S/C24H26F3N5O5S2/c25-24(26,27)18-11-9-17(10-12-18)20-15-38-22(30-20)32-21(33)19(8-4-5-13-29-39(28,35)36)31-23(34)37-14-16-6-2-1-3-7-16/h1-3,6-7,9-12,15,19,29H,4-5,8,13-14H2,(H,31,34)(H2,28,35,36)(H,30,32,33)/t19-/m0/s1
InChIKeyWLBKEPWJNUEVAO-IBGZPJMESA-N
MW585.63 g/mol
LogP4.03
Rot. Bonds12

About benzyl N-[(2S)-1-oxo-6-(sulfamoylamino)-1-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]hexan-2-yl]carbamate

benzyl N-[(2S)-1-oxo-6-(sulfamoylamino)-1-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]hexan-2-yl]carbamate (PubChem CID 25216679) has the molecular formula C24H26F3N5O5S2 and a molecular weight of 585.63 g/mol. Its IUPAC name is benzyl N-[(2S)-1-oxo-6-(sulfamoylamino)-1-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]hexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-oxo-6-(sulfamoylamino)-1-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]hexan-2-yl]carbamate
PubChem CID25216679
Molecular FormulaC24H26F3N5O5S2
Molecular Weight585.63 g/mol
Exact Mass585.13
IUPAC Namebenzyl N-[(2S)-1-oxo-6-(sulfamoylamino)-1-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]hexan-2-yl]carbamate
SMILESNS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc(-c2ccc(C(F)(F)F)cc2)cs1
InChIInChI=1S/C24H26F3N5O5S2/c25-24(26,27)18-11-9-17(10-12-18)20-15-38-22(30-20)32-21(33)19(8-4-5-13-29-39(28,35)36)31-23(34)37-14-16-6-2-1-3-7-16/h1-3,6-7,9-12,15,19,29H,4-5,8,13-14H2,(H,31,34)(H2,28,35,36)(H,30,32,33)/t19-/m0/s1
InChIKeyWLBKEPWJNUEVAO-IBGZPJMESA-N
XLogP4.03
TPSA152.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.63
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-1-oxo-6-(sulfamoylamino)-1-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]hexan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

(S)-benzyl 1-oxo-1-(4-phenylthiazol-2-ylamino)-6-(sulfamoylamino)hexan-2-ylcarbamate
CID 25211681
(S)-benzyl 1-(4-(4-chlorophenyl)thiazol-2-ylamino)-1-oxo-6-(sulfamoylamino)hexan-2-ylcarbamate
CID 25216678
(S)-benzyl 1-(4,5-diphenylthiazol-2-ylamino)-1-oxo-6-(sulfamoylamino)hexan-2-ylcarbamate
CID 25216810
(S)-ethyl 1-oxo-1-(4-phenylthiazol-2-ylamino)-6-(sulfamoylamino)hexan-2-ylcarbamate
CID 44572289
(S)-pyridin-3-ylmethyl 1-oxo-1-(4-phenylthiazol-2-ylamino)-6-(sulfamoylamino)hexan-2-ylcarbamate
CID 44572348
(S)-benzyl 1-(benzo[d]thiazol-2-ylamino)-1-oxo-6-(sulfamoylamino)hexan-2-ylcarbamate
CID 44572349
(S)-benzyl 1-(4-tert-butylthiazol-2-ylamino)-1-oxo-6-(sulfamoylamino)hexan-2-ylcarbamate
CID 44572350
(S)-3-chlorobenzyl 1-oxo-1-(4-phenylthiazol-2-ylamino)-6-(sulfamoylamino)hexan-2-ylcarbamate
CID 44572351
(S)-benzyl 1-(4-(4-methoxyphenyl)thiazol-2-ylamino)-1-oxo-6-(sulfamoylamino)hexan-2-ylcarbamate
CID 44572406
(S)-benzyl 1-(4-(3-methoxyphenyl)thiazol-2-ylamino)-1-oxo-6-(sulfamoylamino)hexan-2-ylcarbamate
CID 44572407
(S)-benzyl 1-(4-(4-isopropylphenyl)thiazol-2-ylamino)-1-oxo-6-(sulfamoylamino)hexan-2-ylcarbamate
CID 44572466
(S)-4-chlorobenzyl 1-oxo-1-(4-phenylthiazol-2-ylamino)-6-(sulfamoylamino)hexan-2-ylcarbamate
CID 44572468

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-oxo-6-(sulfamoylamino)-1-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]hexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-oxo-6-(sulfamoylamino)-1-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]hexan-2-yl]carbamate (CID 25216679) is benzyl N-[(2S)-1-oxo-6-(sulfamoylamino)-1-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]hexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-oxo-6-(sulfamoylamino)-1-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]hexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-oxo-6-(sulfamoylamino)-1-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]hexan-2-yl]carbamate is NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc(-c2ccc(C(F)(F)F)cc2)cs1.
What is the InChIKey of benzyl N-[(2S)-1-oxo-6-(sulfamoylamino)-1-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]hexan-2-yl]carbamate?
The InChIKey is WLBKEPWJNUEVAO-IBGZPJMESA-N. The full InChI is InChI=1S/C24H26F3N5O5S2/c25-24(26,27)18-11-9-17(10-12-18)20-15-38-22(30-20)32-21(33)19(8-4-5-13-29-39(28,35)36)31-23(34)37-14-16-6-2-1-3-7-16/h1-3,6-7,9-12,15,19,29H,4-5,8,13-14H2,(H,31,34)(H2,28,35,36)(H,30,32,33)/t19-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-oxo-6-(sulfamoylamino)-1-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]hexan-2-yl]carbamate?
benzyl N-[(2S)-1-oxo-6-(sulfamoylamino)-1-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]hexan-2-yl]carbamate has a molecular weight of 585.63 g/mol, XLogP of 4.03, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-oxo-6-(sulfamoylamino)-1-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]hexan-2-yl]carbamate is sourced from PubChem (CID 25216679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).