1,3-thiazol-5-ylmethyl N-[3-hydroxy-5-(methanesulfonamido)-1,6-diphenylhexan-2-yl]carbamate

C24H29N3O5S2 — CID 25096501

IUPAC1,3-thiazol-5-ylmethyl N-[3-hydroxy-5-(methanesulfonamido)-1,6-diphenylhexan-2-yl]carbamate
SMILESCS(=O)(=O)NC(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)OCc1cncs1
InChIInChI=1S/C24H29N3O5S2/c1-34(30,31)27-20(12-18-8-4-2-5-9-18)14-23(28)22(13-19-10-6-3-7-11-19)26-24(29)32-16-21-15-25-17-33-21/h2-11,15,17,20,22-23,27-28H,12-14,16H2,1H3,(H,26,29)
InChIKeyPVAWQLBNIMJJEZ-UHFFFAOYSA-N
MW503.65 g/mol
LogP2.89
Rot. Bonds12

About 1,3-thiazol-5-ylmethyl N-[3-hydroxy-5-(methanesulfonamido)-1,6-diphenylhexan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[3-hydroxy-5-(methanesulfonamido)-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 25096501) has the molecular formula C24H29N3O5S2 and a molecular weight of 503.65 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[3-hydroxy-5-(methanesulfonamido)-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl N-[3-hydroxy-5-(methanesulfonamido)-1,6-diphenylhexan-2-yl]carbamate
PubChem CID25096501
Molecular FormulaC24H29N3O5S2
Molecular Weight503.65 g/mol
Exact Mass503.15
IUPAC Name1,3-thiazol-5-ylmethyl N-[3-hydroxy-5-(methanesulfonamido)-1,6-diphenylhexan-2-yl]carbamate
SMILESCS(=O)(=O)NC(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)OCc1cncs1
InChIInChI=1S/C24H29N3O5S2/c1-34(30,31)27-20(12-18-8-4-2-5-9-18)14-23(28)22(13-19-10-6-3-7-11-19)26-24(29)32-16-21-15-25-17-33-21/h2-11,15,17,20,22-23,27-28H,12-14,16H2,1H3,(H,26,29)
InChIKeyPVAWQLBNIMJJEZ-UHFFFAOYSA-N
XLogP2.89
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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-1-phenyl-4-(phenylmethoxycarbonylamino)butan-2-yl]carbamate
CID 68973508
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
1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylbutan-2-yl]carbamate
CID 140557693
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-[5-amino-4-hydroxy-6-phenyl-1-(1,3-thiazol-5-yl)hexan-2-yl]carbamate
CID 18758976
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
[(2S,3R,5S)-3-hydroxy-5-(methanesulfonamido)-1,6-diphenylhexan-2-yl]-(1,3-thiazol-5-ylmethyl)carbamic acid
CID 66832326
tert-butyl N-[5-[[3,3-dimethyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 69256917
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-5-(methanesulfonamido)-1,6-diphenylhexan-2-yl]carbamate?
The IUPAC name of 1,3-thiazol-5-ylmethyl N-[3-hydroxy-5-(methanesulfonamido)-1,6-diphenylhexan-2-yl]carbamate (CID 25096501) is 1,3-thiazol-5-ylmethyl N-[3-hydroxy-5-(methanesulfonamido)-1,6-diphenylhexan-2-yl]carbamate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[3-hydroxy-5-(methanesulfonamido)-1,6-diphenylhexan-2-yl]carbamate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[3-hydroxy-5-(methanesulfonamido)-1,6-diphenylhexan-2-yl]carbamate is CS(=O)(=O)NC(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)OCc1cncs1.
What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[3-hydroxy-5-(methanesulfonamido)-1,6-diphenylhexan-2-yl]carbamate?
The InChIKey is PVAWQLBNIMJJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5S2/c1-34(30,31)27-20(12-18-8-4-2-5-9-18)14-23(28)22(13-19-10-6-3-7-11-19)26-24(29)32-16-21-15-25-17-33-21/h2-11,15,17,20,22-23,27-28H,12-14,16H2,1H3,(H,26,29).
What are the key properties of 1,3-thiazol-5-ylmethyl N-[3-hydroxy-5-(methanesulfonamido)-1,6-diphenylhexan-2-yl]carbamate?
1,3-thiazol-5-ylmethyl N-[3-hydroxy-5-(methanesulfonamido)-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 503.65 g/mol, XLogP of 2.89, 12 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-5-(methanesulfonamido)-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 25096501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).