[(1R)-1-phenylethyl] N-[5-[1-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-4-yl]-3-methyl-1,2-thiazol-4-yl]carbamate

C29H33N3O3S — CID 172622793

IUPAC[(1R)-1-phenylethyl] N-[5-[1-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-4-yl]-3-methyl-1,2-thiazol-4-yl]carbamate
SMILESC=C(O)C1(c2ccc(N3CCC(c4snc(C)c4NC(=O)O[C@H](C)c4ccccc4)CC3)cc2)CC1
InChIInChI=1S/C29H33N3O3S/c1-19-26(30-28(34)35-20(2)22-7-5-4-6-8-22)27(36-31-19)23-13-17-32(18-14-23)25-11-9-24(10-12-25)29(15-16-29)21(3)33/h4-12,20,23,33H,3,13-18H2,1-2H3,(H,30,34)/t20-/m1/s1
InChIKeyXFWNIPBHRKZTFD-HXUWFJFHSA-N
MW503.67 g/mol
LogP7.25
Rot. Bonds7

About [(1R)-1-phenylethyl] N-[5-[1-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-4-yl]-3-methyl-1,2-thiazol-4-yl]carbamate

[(1R)-1-phenylethyl] N-[5-[1-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-4-yl]-3-methyl-1,2-thiazol-4-yl]carbamate (PubChem CID 172622793) has the molecular formula C29H33N3O3S and a molecular weight of 503.67 g/mol. Its IUPAC name is [(1R)-1-phenylethyl] N-[5-[1-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-4-yl]-3-methyl-1,2-thiazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-phenylethyl] N-[5-[1-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-4-yl]-3-methyl-1,2-thiazol-4-yl]carbamate
PubChem CID172622793
Molecular FormulaC29H33N3O3S
Molecular Weight503.67 g/mol
Exact Mass503.22
IUPAC Name[(1R)-1-phenylethyl] N-[5-[1-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-4-yl]-3-methyl-1,2-thiazol-4-yl]carbamate
SMILESC=C(O)C1(c2ccc(N3CCC(c4snc(C)c4NC(=O)O[C@H](C)c4ccccc4)CC3)cc2)CC1
InChIInChI=1S/C29H33N3O3S/c1-19-26(30-28(34)35-20(2)22-7-5-4-6-8-22)27(36-31-19)23-13-17-32(18-14-23)25-11-9-24(10-12-25)29(15-16-29)21(3)33/h4-12,20,23,33H,3,13-18H2,1-2H3,(H,30,34)/t20-/m1/s1
InChIKeyXFWNIPBHRKZTFD-HXUWFJFHSA-N
XLogP7.25
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.67
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-(2-fluorophenyl)ethyl] N-[5-[1-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-4-yl]-3-methyl-1,2-thiazol-4-yl]carbamate
CID 172622736
[(1R)-1-phenylethyl] N-[5-[4-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-1-yl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 172622690
1-[4-[4-[5-methyl-4-(1-phenylethoxycarbonylamino)-1H-pyrazol-3-yl]piperidin-1-yl]phenyl]cyclopropane-1-carboxylic acid
CID 71265607
methyl 1-[4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]cyclohexen-1-yl]phenyl]cyclopropane-1-carboxylate
CID 123774223
methyl 1-[4-[4-[3-methyl-4-[[(1S)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 89452967
methyl 1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopentane-1-carboxylate
CID 71266464
1-[4-[6-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 172622712
methyl 1-[4-[2,5-difluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 71264687
1-[4-[4-[5-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71266733
methyl 1-[[1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]piperidin-1-yl]phenyl]cyclopropyl]carbamoylsulfonylmethyl]cyclopropane-1-carboxylate
CID 178075867
[(1R)-1-phenylethyl] N-[3-methyl-5-[1-(2'-methylsulfonyl-3'-oxospiro[cyclopropane-1,4'-isoquinolin-2-ium]-7'-yl)piperidin-4-yl]-1,2-oxazol-4-yl]carbamate
CID 172622701
methyl 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]acetate
CID 90299162

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylethyl] N-[5-[1-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-4-yl]-3-methyl-1,2-thiazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-phenylethyl] N-[5-[1-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-4-yl]-3-methyl-1,2-thiazol-4-yl]carbamate (CID 172622793) is [(1R)-1-phenylethyl] N-[5-[1-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-4-yl]-3-methyl-1,2-thiazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-phenylethyl] N-[5-[1-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-4-yl]-3-methyl-1,2-thiazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-phenylethyl] N-[5-[1-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-4-yl]-3-methyl-1,2-thiazol-4-yl]carbamate is C=C(O)C1(c2ccc(N3CCC(c4snc(C)c4NC(=O)O[C@H](C)c4ccccc4)CC3)cc2)CC1.
What is the InChIKey of [(1R)-1-phenylethyl] N-[5-[1-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-4-yl]-3-methyl-1,2-thiazol-4-yl]carbamate?
The InChIKey is XFWNIPBHRKZTFD-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H33N3O3S/c1-19-26(30-28(34)35-20(2)22-7-5-4-6-8-22)27(36-31-19)23-13-17-32(18-14-23)25-11-9-24(10-12-25)29(15-16-29)21(3)33/h4-12,20,23,33H,3,13-18H2,1-2H3,(H,30,34)/t20-/m1/s1.
What are the key properties of [(1R)-1-phenylethyl] N-[5-[1-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-4-yl]-3-methyl-1,2-thiazol-4-yl]carbamate?
[(1R)-1-phenylethyl] N-[5-[1-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-4-yl]-3-methyl-1,2-thiazol-4-yl]carbamate has a molecular weight of 503.67 g/mol, XLogP of 7.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-phenylethyl] N-[5-[1-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-4-yl]-3-methyl-1,2-thiazol-4-yl]carbamate is sourced from PubChem (CID 172622793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).