1,3-thiazol-5-ylmethyl N-[3-hydroxy-1-phenyl-4-(phenylmethoxycarbonylamino)butan-2-yl]carbamate

C23H25N3O5S — CID 68973508

IUPAC1,3-thiazol-5-ylmethyl N-[3-hydroxy-1-phenyl-4-(phenylmethoxycarbonylamino)butan-2-yl]carbamate
SMILESO=C(NCC(O)C(Cc1ccccc1)NC(=O)OCc1cncs1)OCc1ccccc1
InChIInChI=1S/C23H25N3O5S/c27-21(13-25-22(28)30-14-18-9-5-2-6-10-18)20(11-17-7-3-1-4-8-17)26-23(29)31-15-19-12-24-16-32-19/h1-10,12,16,20-21,27H,11,13-15H2,(H,25,28)(H,26,29)
InChIKeyMIZNJWKULBKUFZ-UHFFFAOYSA-N
MW455.54 g/mol
LogP3.27
Rot. Bonds10

About 1,3-thiazol-5-ylmethyl N-[3-hydroxy-1-phenyl-4-(phenylmethoxycarbonylamino)butan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[3-hydroxy-1-phenyl-4-(phenylmethoxycarbonylamino)butan-2-yl]carbamate (PubChem CID 68973508) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[3-hydroxy-1-phenyl-4-(phenylmethoxycarbonylamino)butan-2-yl]carbamate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl N-[3-hydroxy-1-phenyl-4-(phenylmethoxycarbonylamino)butan-2-yl]carbamate
PubChem CID68973508
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Name1,3-thiazol-5-ylmethyl N-[3-hydroxy-1-phenyl-4-(phenylmethoxycarbonylamino)butan-2-yl]carbamate
SMILESO=C(NCC(O)C(Cc1ccccc1)NC(=O)OCc1cncs1)OCc1ccccc1
InChIInChI=1S/C23H25N3O5S/c27-21(13-25-22(28)30-14-18-9-5-2-6-10-18)20(11-17-7-3-1-4-8-17)26-23(29)31-15-19-12-24-16-32-19/h1-10,12,16,20-21,27H,11,13-15H2,(H,25,28)(H,26,29)
InChIKeyMIZNJWKULBKUFZ-UHFFFAOYSA-N
XLogP3.27
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylbutan-2-yl]carbamate
CID 140557693
1,3-thiazol-5-ylmethyl N-[(2R,3R,5R)-5-acetamido-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 124562642
1,3-thiazol-5-ylmethyl N-[3-hydroxy-5-(methanesulfonamido)-1,6-diphenylhexan-2-yl]carbamate
CID 25096501
benzyl N-[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-(1,3-thiazol-5-yl)hexan-2-yl]carbamate
CID 18758936
benzyl N-[(2S,4S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-(1,3-thiazol-5-yl)hexan-2-yl]carbamate
CID 67764798
1,3-thiazol-5-ylmethyl N-[5-amino-4-hydroxy-6-phenyl-1-(1,3-thiazol-5-yl)hexan-2-yl]carbamate
CID 18758976
tert-butyl N-[(2S)-1-[[(2S)-4-hydroxy-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67709329
[(2S,3R)-3-hydroxy-1-phenyl-4-(1,3-thiazol-5-ylmethylamino)butan-2-yl]carbamic acid
CID 70146045
methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 66832524
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[(4S)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 72941971
1,3-thiazol-5-ylmethyl N-(1-phenylpentan-2-yl)carbamate
CID 123306319
1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 23385619

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[3-hydroxy-1-phenyl-4-(phenylmethoxycarbonylamino)butan-2-yl]carbamate?
The IUPAC name of 1,3-thiazol-5-ylmethyl N-[3-hydroxy-1-phenyl-4-(phenylmethoxycarbonylamino)butan-2-yl]carbamate (CID 68973508) is 1,3-thiazol-5-ylmethyl N-[3-hydroxy-1-phenyl-4-(phenylmethoxycarbonylamino)butan-2-yl]carbamate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[3-hydroxy-1-phenyl-4-(phenylmethoxycarbonylamino)butan-2-yl]carbamate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[3-hydroxy-1-phenyl-4-(phenylmethoxycarbonylamino)butan-2-yl]carbamate is O=C(NCC(O)C(Cc1ccccc1)NC(=O)OCc1cncs1)OCc1ccccc1.
What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[3-hydroxy-1-phenyl-4-(phenylmethoxycarbonylamino)butan-2-yl]carbamate?
The InChIKey is MIZNJWKULBKUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c27-21(13-25-22(28)30-14-18-9-5-2-6-10-18)20(11-17-7-3-1-4-8-17)26-23(29)31-15-19-12-24-16-32-19/h1-10,12,16,20-21,27H,11,13-15H2,(H,25,28)(H,26,29).
What are the key properties of 1,3-thiazol-5-ylmethyl N-[3-hydroxy-1-phenyl-4-(phenylmethoxycarbonylamino)butan-2-yl]carbamate?
1,3-thiazol-5-ylmethyl N-[3-hydroxy-1-phenyl-4-(phenylmethoxycarbonylamino)butan-2-yl]carbamate has a molecular weight of 455.54 g/mol, XLogP of 3.27, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-5-ylmethyl N-[3-hydroxy-1-phenyl-4-(phenylmethoxycarbonylamino)butan-2-yl]carbamate is sourced from PubChem (CID 68973508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).