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

C23H25F2N5O5S2 — CID 25216547

IUPACbenzyl N-[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate
SMILESNS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1
InChIInChI=1S/C23H25F2N5O5S2/c24-17-10-9-16(12-18(17)25)20-14-36-22(28-20)30-21(31)19(8-4-5-11-27-37(26,33)34)29-23(32)35-13-15-6-2-1-3-7-15/h1-3,6-7,9-10,12,14,19,27H,4-5,8,11,13H2,(H,29,32)(H2,26,33,34)(H,28,30,31)/t19-/m0/s1
InChIKeyXCJGTKNYQMJPIO-IBGZPJMESA-N
MW553.61 g/mol
LogP3.29
Rot. Bonds12

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

benzyl N-[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate (PubChem CID 25216547) has the molecular formula C23H25F2N5O5S2 and a molecular weight of 553.61 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate
PubChem CID25216547
Molecular FormulaC23H25F2N5O5S2
Molecular Weight553.61 g/mol
Exact Mass553.13
IUPAC Namebenzyl N-[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate
SMILESNS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1
InChIInChI=1S/C23H25F2N5O5S2/c24-17-10-9-16(12-18(17)25)20-14-36-22(28-20)30-21(31)19(8-4-5-11-27-37(26,33)34)29-23(32)35-13-15-6-2-1-3-7-15/h1-3,6-7,9-10,12,14,19,27H,4-5,8,11,13H2,(H,29,32)(H2,26,33,34)(H,28,30,31)/t19-/m0/s1
InChIKeyXCJGTKNYQMJPIO-IBGZPJMESA-N
XLogP3.29
TPSA152.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.61
LogP ≤ 53.29
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-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate with MolForge

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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)-2-Benzyloxycarbonylamino-3-(4-{[2-(3-benzyl-ureido)-thiazol-4-ylmethyl]-amino}-5-methyl-2-oxo-2H-pyrimidin-1-yl)-propionic acid
CID 44292131
(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)-ethyl 2-(2-(benzyloxycarbonylamino)-6-(sulfamoylamino)hexanamido)thiazole-4-carboxylate
CID 44572405
(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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate (CID 25216547) is benzyl N-[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate is NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1.
What is the InChIKey of benzyl N-[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate?
The InChIKey is XCJGTKNYQMJPIO-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25F2N5O5S2/c24-17-10-9-16(12-18(17)25)20-14-36-22(28-20)30-21(31)19(8-4-5-11-27-37(26,33)34)29-23(32)35-13-15-6-2-1-3-7-15/h1-3,6-7,9-10,12,14,19,27H,4-5,8,11,13H2,(H,29,32)(H2,26,33,34)(H,28,30,31)/t19-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate?
benzyl N-[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate has a molecular weight of 553.61 g/mol, XLogP of 3.29, 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-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate is sourced from PubChem (CID 25216547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).