tert-butyl N-[(4S,6S)-6-(3-bromophenyl)-4-(2-hydroxypropan-2-yl)-6-methyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate

C19H27BrN2O3S — CID 67025371

IUPACtert-butyl N-[(4S,6S)-6-(3-bromophenyl)-4-(2-hydroxypropan-2-yl)-6-methyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@H](C(C)(C)O)C[C@@](C)(c2cccc(Br)c2)S1
InChIInChI=1S/C19H27BrN2O3S/c1-17(2,3)25-16(23)22-15-21-14(18(4,5)24)11-19(6,26-15)12-8-7-9-13(20)10-12/h7-10,14,24H,11H2,1-6H3,(H,21,22,23)/t14-,19-/m0/s1
InChIKeyYZCFTXPBXRGKRH-LIRRHRJNSA-N
MW443.41 g/mol
LogP4.82
Rot. Bonds2

About tert-butyl N-[(4S,6S)-6-(3-bromophenyl)-4-(2-hydroxypropan-2-yl)-6-methyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate

tert-butyl N-[(4S,6S)-6-(3-bromophenyl)-4-(2-hydroxypropan-2-yl)-6-methyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate (PubChem CID 67025371) has the molecular formula C19H27BrN2O3S and a molecular weight of 443.41 g/mol. Its IUPAC name is tert-butyl N-[(4S,6S)-6-(3-bromophenyl)-4-(2-hydroxypropan-2-yl)-6-methyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S,6S)-6-(3-bromophenyl)-4-(2-hydroxypropan-2-yl)-6-methyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate
PubChem CID67025371
Molecular FormulaC19H27BrN2O3S
Molecular Weight443.41 g/mol
Exact Mass442.09
IUPAC Nametert-butyl N-[(4S,6S)-6-(3-bromophenyl)-4-(2-hydroxypropan-2-yl)-6-methyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@H](C(C)(C)O)C[C@@](C)(c2cccc(Br)c2)S1
InChIInChI=1S/C19H27BrN2O3S/c1-17(2,3)25-16(23)22-15-21-14(18(4,5)24)11-19(6,26-15)12-8-7-9-13(20)10-12/h7-10,14,24H,11H2,1-6H3,(H,21,22,23)/t14-,19-/m0/s1
InChIKeyYZCFTXPBXRGKRH-LIRRHRJNSA-N
XLogP4.82
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.41
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(4R,6S)-6-(3-bromophenyl)-4,6-dimethyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate
CID 67025378
tert-butyl N-[(4S,6S)-6-(3-bromo-4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-6-methyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate
CID 67025358
tert-butyl N-[1-(3-bromophenyl)-3,3-dimethoxycyclobutyl]carbamate
CID 118996733
tert-butyl N-[(4S)-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-6-(2-hydroxypropan-2-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate
CID 143887366
tert-butyl N-[(4aS,11bS)-10-bromo-11b-methyl-4,4a,5,6-tetrahydro-[1]benzoxepino[5,4-d][1,3]thiazin-2-yl]carbamate
CID 71084823
tert-butyl 4-(3-bromophenyl)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 166008850
tert-butyl N-(4,4-dimethyl-5H-1,3-thiazol-2-yl)carbamate
CID 137450252
tert-butyl N-(6-bromo-3,3-dimethyl-1,2-dihydroinden-1-yl)carbamate
CID 130067133
tert-butyl N-[(4aR,6R,7aR)-6-fluoro-7a-(2-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 143834662
tert-butyl N-[(8aS)-8a-(3-aminophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[3,4-e][1,3]thiazin-2-yl]carbamate
CID 66848019
tert-butyl N-[1-(4-bromophenyl)cyclopropyl]carbamate
CID 53216208
tert-butyl N-(4-bromo-2-fluorophenyl)carbamate
CID 22736228

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S,6S)-6-(3-bromophenyl)-4-(2-hydroxypropan-2-yl)-6-methyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(4S,6S)-6-(3-bromophenyl)-4-(2-hydroxypropan-2-yl)-6-methyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate (CID 67025371) is tert-butyl N-[(4S,6S)-6-(3-bromophenyl)-4-(2-hydroxypropan-2-yl)-6-methyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S,6S)-6-(3-bromophenyl)-4-(2-hydroxypropan-2-yl)-6-methyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4S,6S)-6-(3-bromophenyl)-4-(2-hydroxypropan-2-yl)-6-methyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate is CC(C)(C)OC(=O)NC1=N[C@H](C(C)(C)O)C[C@@](C)(c2cccc(Br)c2)S1.
What is the InChIKey of tert-butyl N-[(4S,6S)-6-(3-bromophenyl)-4-(2-hydroxypropan-2-yl)-6-methyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate?
The InChIKey is YZCFTXPBXRGKRH-LIRRHRJNSA-N. The full InChI is InChI=1S/C19H27BrN2O3S/c1-17(2,3)25-16(23)22-15-21-14(18(4,5)24)11-19(6,26-15)12-8-7-9-13(20)10-12/h7-10,14,24H,11H2,1-6H3,(H,21,22,23)/t14-,19-/m0/s1.
What are the key properties of tert-butyl N-[(4S,6S)-6-(3-bromophenyl)-4-(2-hydroxypropan-2-yl)-6-methyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate?
tert-butyl N-[(4S,6S)-6-(3-bromophenyl)-4-(2-hydroxypropan-2-yl)-6-methyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate has a molecular weight of 443.41 g/mol, XLogP of 4.82, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S,6S)-6-(3-bromophenyl)-4-(2-hydroxypropan-2-yl)-6-methyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate is sourced from PubChem (CID 67025371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).