1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

C25H31N3O6S2 — CID 23385619

IUPAC1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
SMILESCC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OCc1cncs1)S(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C25H31N3O6S2/c1-18(2)14-28(36(32,33)22-10-8-20(29)9-11-22)15-24(30)23(12-19-6-4-3-5-7-19)27-25(31)34-16-21-13-26-17-35-21/h3-11,13,17-18,23-24,29-30H,12,14-16H2,1-2H3,(H,27,31)
InChIKeyBAQITVAVJHPPMM-UHFFFAOYSA-N
MW533.67 g/mol
LogP3.39
Rot. Bonds12

About 1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 23385619) has the molecular formula C25H31N3O6S2 and a molecular weight of 533.67 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
PubChem CID23385619
Molecular FormulaC25H31N3O6S2
Molecular Weight533.67 g/mol
Exact Mass533.17
IUPAC Name1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
SMILESCC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OCc1cncs1)S(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C25H31N3O6S2/c1-18(2)14-28(36(32,33)22-10-8-20(29)9-11-22)15-24(30)23(12-19-6-4-3-5-7-19)27-25(31)34-16-21-13-26-17-35-21/h3-11,13,17-18,23-24,29-30H,12,14-16H2,1-2H3,(H,27,31)
InChIKeyBAQITVAVJHPPMM-UHFFFAOYSA-N
XLogP3.39
TPSA129.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.67
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1,3-thiazol-5-ylmethyl N-[(2S,3S)-3-hydroxy-4-[2-methylpropyl-[4-(pyridin-4-ylamino)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 10312320
1,3-thiazol-5-ylmethyl N-[4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 11753275
1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[[2-(methoxycarbonylamino)-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 69454274
1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-[methyl(pyridine-4-carbonyl)amino]-1,3-benzothiazol-6-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate
CID 509747
benzyl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 23385577
benzyl N-[(3R)-4-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 57210770
1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[[2-[(1-methylpiperidine-3-carbonyl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 509748
1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-7H-indol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 141332792
1,3-thiazol-5-ylmethyl N-[(2S,3S)-3-hydroxy-4-[(4-hydroxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-1-phenylbutan-2-yl]carbamate
CID 57249133
1,3-thiazol-5-ylmethyl N-[3-hydroxy-5-(methanesulfonamido)-1,6-diphenylhexan-2-yl]carbamate
CID 25096501
[(3S)-thiolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 5276475
pyridin-2-ylmethyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 508317

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?
The IUPAC name of 1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (CID 23385619) is 1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OCc1cncs1)S(=O)(=O)c1ccc(O)cc1.
What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?
The InChIKey is BAQITVAVJHPPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O6S2/c1-18(2)14-28(36(32,33)22-10-8-20(29)9-11-22)15-24(30)23(12-19-6-4-3-5-7-19)27-25(31)34-16-21-13-26-17-35-21/h3-11,13,17-18,23-24,29-30H,12,14-16H2,1-2H3,(H,27,31).
What are the key properties of 1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?
1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 533.67 g/mol, XLogP of 3.39, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 23385619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).