benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]amino]pentan-2-yl]carbamate

C23H32N4O3S — CID 55943253

IUPACbenzyl N-[(2S,3S)-3-methyl-1-oxo-1-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]amino]pentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc(CN2CCCCC2)cs1
InChIInChI=1S/C23H32N4O3S/c1-3-17(2)20(25-23(29)30-15-18-10-6-4-7-11-18)21(28)26-22-24-19(16-31-22)14-27-12-8-5-9-13-27/h4,6-7,10-11,16-17,20H,3,5,8-9,12-15H2,1-2H3,(H,25,29)(H,24,26,28)/t17-,20-/m0/s1
InChIKeyVYCUKDQERUOYRP-PXNSSMCTSA-N
MW444.60 g/mol
LogP4.41
Rot. Bonds9

About benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]amino]pentan-2-yl]carbamate

benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]amino]pentan-2-yl]carbamate (PubChem CID 55943253) has the molecular formula C23H32N4O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]amino]pentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3S)-3-methyl-1-oxo-1-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]amino]pentan-2-yl]carbamate
PubChem CID55943253
Molecular FormulaC23H32N4O3S
Molecular Weight444.60 g/mol
Exact Mass444.22
IUPAC Namebenzyl N-[(2S,3S)-3-methyl-1-oxo-1-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]amino]pentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc(CN2CCCCC2)cs1
InChIInChI=1S/C23H32N4O3S/c1-3-17(2)20(25-23(29)30-15-18-10-6-4-7-11-18)21(28)26-22-24-19(16-31-22)14-27-12-8-5-9-13-27/h4,6-7,10-11,16-17,20H,3,5,8-9,12-15H2,1-2H3,(H,25,29)(H,24,26,28)/t17-,20-/m0/s1
InChIKeyVYCUKDQERUOYRP-PXNSSMCTSA-N
XLogP4.41
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[(1R,3R)-3-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentyl]carbamate
CID 99783567
(2R)-2-amino-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]propanamide
CID 119830474
2-amino-2-(4-methylphenyl)-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]acetamide;dihydrochloride
CID 120669325
benzyl N-[(2S,3R)-1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 2479272
benzyl N-[1-(cyclopentylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 51159515
benzyl N-[(2S,3R)-1-(4-acetamidoanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 2412972
benzyl N-[3-methyl-1-[12-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]dodecylamino]-1-oxopentan-2-yl]carbamate;benzyl N-[3-methyl-1-[7-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]heptylamino]-1-oxopentan-2-yl]carbamate
CID 122444345
benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pentan-2-yl]carbamate
CID 55937257
benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]pentan-2-yl]carbamate
CID 49396049
benzyl N-[(2S,3S)-3-methyl-1-[(4-methylpiperazin-1-yl)amino]-1-oxopentan-2-yl]carbamate
CID 9205074
benzyl N-[(2S,3S)-1-(5-fluoro-2-methylanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 7611353
benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]pentan-2-yl]carbamate
CID 55940216

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]amino]pentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]amino]pentan-2-yl]carbamate (CID 55943253) is benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]amino]pentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]amino]pentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]amino]pentan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc(CN2CCCCC2)cs1.
What is the InChIKey of benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]amino]pentan-2-yl]carbamate?
The InChIKey is VYCUKDQERUOYRP-PXNSSMCTSA-N. The full InChI is InChI=1S/C23H32N4O3S/c1-3-17(2)20(25-23(29)30-15-18-10-6-4-7-11-18)21(28)26-22-24-19(16-31-22)14-27-12-8-5-9-13-27/h4,6-7,10-11,16-17,20H,3,5,8-9,12-15H2,1-2H3,(H,25,29)(H,24,26,28)/t17-,20-/m0/s1.
What are the key properties of benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]amino]pentan-2-yl]carbamate?
benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]amino]pentan-2-yl]carbamate has a molecular weight of 444.60 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]amino]pentan-2-yl]carbamate is sourced from PubChem (CID 55943253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).