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

C22H26N4O4S2 — CID 44572559

IUPACbenzyl N-[(1S)-1-(4-phenyl-1,3-thiazol-2-yl)-5-(sulfamoylamino)pentyl]carbamate
SMILESNS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C22H26N4O4S2/c23-32(28,29)24-14-8-7-13-19(26-22(27)30-15-17-9-3-1-4-10-17)21-25-20(16-31-21)18-11-5-2-6-12-18/h1-6,9-12,16,19,24H,7-8,13-15H2,(H,26,27)(H2,23,28,29)/t19-/m0/s1
InChIKeyCLBVTZPSHAVOGL-IBGZPJMESA-N
MW474.61 g/mol
LogP3.74
Rot. Bonds11

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

benzyl N-[(1S)-1-(4-phenyl-1,3-thiazol-2-yl)-5-(sulfamoylamino)pentyl]carbamate (PubChem CID 44572559) has the molecular formula C22H26N4O4S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is benzyl N-[(1S)-1-(4-phenyl-1,3-thiazol-2-yl)-5-(sulfamoylamino)pentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-(4-phenyl-1,3-thiazol-2-yl)-5-(sulfamoylamino)pentyl]carbamate
PubChem CID44572559
Molecular FormulaC22H26N4O4S2
Molecular Weight474.61 g/mol
Exact Mass474.14
IUPAC Namebenzyl N-[(1S)-1-(4-phenyl-1,3-thiazol-2-yl)-5-(sulfamoylamino)pentyl]carbamate
SMILESNS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C22H26N4O4S2/c23-32(28,29)24-14-8-7-13-19(26-22(27)30-15-17-9-3-1-4-10-17)21-25-20(16-31-21)18-11-5-2-6-12-18/h1-6,9-12,16,19,24H,7-8,13-15H2,(H,26,27)(H2,23,28,29)/t19-/m0/s1
InChIKeyCLBVTZPSHAVOGL-IBGZPJMESA-N
XLogP3.74
TPSA123.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.74
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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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-(4-phenyl-1,3-thiazol-2-yl)-5-(sulfamoylamino)pentyl]carbamate?
The IUPAC name of benzyl N-[(1S)-1-(4-phenyl-1,3-thiazol-2-yl)-5-(sulfamoylamino)pentyl]carbamate (CID 44572559) is benzyl N-[(1S)-1-(4-phenyl-1,3-thiazol-2-yl)-5-(sulfamoylamino)pentyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-1-(4-phenyl-1,3-thiazol-2-yl)-5-(sulfamoylamino)pentyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-1-(4-phenyl-1,3-thiazol-2-yl)-5-(sulfamoylamino)pentyl]carbamate is NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1nc(-c2ccccc2)cs1.
What is the InChIKey of benzyl N-[(1S)-1-(4-phenyl-1,3-thiazol-2-yl)-5-(sulfamoylamino)pentyl]carbamate?
The InChIKey is CLBVTZPSHAVOGL-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26N4O4S2/c23-32(28,29)24-14-8-7-13-19(26-22(27)30-15-17-9-3-1-4-10-17)21-25-20(16-31-21)18-11-5-2-6-12-18/h1-6,9-12,16,19,24H,7-8,13-15H2,(H,26,27)(H2,23,28,29)/t19-/m0/s1.
What are the key properties of benzyl N-[(1S)-1-(4-phenyl-1,3-thiazol-2-yl)-5-(sulfamoylamino)pentyl]carbamate?
benzyl N-[(1S)-1-(4-phenyl-1,3-thiazol-2-yl)-5-(sulfamoylamino)pentyl]carbamate has a molecular weight of 474.61 g/mol, XLogP of 3.74, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-(4-phenyl-1,3-thiazol-2-yl)-5-(sulfamoylamino)pentyl]carbamate is sourced from PubChem (CID 44572559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).