benzyl N-[(1S)-1-[2-(hydrazinecarbonyl)-1,3-thiazol-4-yl]-3-methylbutyl]carbamate

C17H22N4O3S — CID 54100103

IUPACbenzyl N-[(1S)-1-[2-(hydrazinecarbonyl)-1,3-thiazol-4-yl]-3-methylbutyl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)c1csc(C(=O)NN)n1
InChIInChI=1S/C17H22N4O3S/c1-11(2)8-13(14-10-25-16(19-14)15(22)21-18)20-17(23)24-9-12-6-4-3-5-7-12/h3-7,10-11,13H,8-9,18H2,1-2H3,(H,20,23)(H,21,22)/t13-/m0/s1
InChIKeyMZYJBDAITDJSBN-ZDUSSCGKSA-N
MW362.46 g/mol
LogP2.76
Rot. Bonds7

About benzyl N-[(1S)-1-[2-(hydrazinecarbonyl)-1,3-thiazol-4-yl]-3-methylbutyl]carbamate

benzyl N-[(1S)-1-[2-(hydrazinecarbonyl)-1,3-thiazol-4-yl]-3-methylbutyl]carbamate (PubChem CID 54100103) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is benzyl N-[(1S)-1-[2-(hydrazinecarbonyl)-1,3-thiazol-4-yl]-3-methylbutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-[2-(hydrazinecarbonyl)-1,3-thiazol-4-yl]-3-methylbutyl]carbamate
PubChem CID54100103
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Namebenzyl N-[(1S)-1-[2-(hydrazinecarbonyl)-1,3-thiazol-4-yl]-3-methylbutyl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)c1csc(C(=O)NN)n1
InChIInChI=1S/C17H22N4O3S/c1-11(2)8-13(14-10-25-16(19-14)15(22)21-18)20-17(23)24-9-12-6-4-3-5-7-12/h3-7,10-11,13H,8-9,18H2,1-2H3,(H,20,23)(H,21,22)/t13-/m0/s1
InChIKeyMZYJBDAITDJSBN-ZDUSSCGKSA-N
XLogP2.76
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl]-1,3-thiazole-2-carboxylic acid
CID 10005990
ethyl 4-[(1S)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butyl]-1,3-thiazole-2-carboxylate
CID 10008765
benzyl N-[1-[4-(hydrazinecarbonyl)-1,3-thiazol-2-yl]-3-methylbutyl]carbamate
CID 18508167
benzyl N-[1-[3-(hydrazinecarbonyl)-1H-1,2,4-triazol-5-yl]-3-methylbutyl]carbamate
CID 18508000
(3S)-3-(2-methyl-1,3-thiazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104863011
benzyl N-[1-[2-[[[2-[cyclopropyl(cyclopropylmethyl)amino]-4-formyl-2H-1,3-thiazole-3-carbonyl]amino]carbamoyl]-1,3-thiazol-4-yl]-3-methylbutyl]carbamate
CID 173233081
benzyl N-[1-(1H-indol-3-yl)-3-methylbutyl]carbamate
CID 71746013
benzyl N-[(2S)-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14237530
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
benzyl N-(3-hydroxy-5-methylhexan-2-yl)carbamate
CID 20577893
(3S)-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 11265942
methyl 2-[2-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-5-yl]propanoate
CID 70089189

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-[2-(hydrazinecarbonyl)-1,3-thiazol-4-yl]-3-methylbutyl]carbamate?
The IUPAC name of benzyl N-[(1S)-1-[2-(hydrazinecarbonyl)-1,3-thiazol-4-yl]-3-methylbutyl]carbamate (CID 54100103) is benzyl N-[(1S)-1-[2-(hydrazinecarbonyl)-1,3-thiazol-4-yl]-3-methylbutyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-1-[2-(hydrazinecarbonyl)-1,3-thiazol-4-yl]-3-methylbutyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-1-[2-(hydrazinecarbonyl)-1,3-thiazol-4-yl]-3-methylbutyl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)c1csc(C(=O)NN)n1.
What is the InChIKey of benzyl N-[(1S)-1-[2-(hydrazinecarbonyl)-1,3-thiazol-4-yl]-3-methylbutyl]carbamate?
The InChIKey is MZYJBDAITDJSBN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-11(2)8-13(14-10-25-16(19-14)15(22)21-18)20-17(23)24-9-12-6-4-3-5-7-12/h3-7,10-11,13H,8-9,18H2,1-2H3,(H,20,23)(H,21,22)/t13-/m0/s1.
What are the key properties of benzyl N-[(1S)-1-[2-(hydrazinecarbonyl)-1,3-thiazol-4-yl]-3-methylbutyl]carbamate?
benzyl N-[(1S)-1-[2-(hydrazinecarbonyl)-1,3-thiazol-4-yl]-3-methylbutyl]carbamate has a molecular weight of 362.46 g/mol, XLogP of 2.76, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-[2-(hydrazinecarbonyl)-1,3-thiazol-4-yl]-3-methylbutyl]carbamate is sourced from PubChem (CID 54100103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).