tert-butyl N-[(5R)-5-[5-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-1-hydroxy-2,5-dimethyl-1-(methylamino)-6H-1,2,4-thiadiazin-3-yl]carbamate

C24H31ClFN5O4S — CID 161197196

IUPACtert-butyl N-[(5R)-5-[5-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-1-hydroxy-2,5-dimethyl-1-(methylamino)-6H-1,2,4-thiadiazin-3-yl]carbamate
SMILESCNS1(O)C[C@@](C)(c2cc(CC(=O)c3ccc(Cl)cn3)ccc2F)N=C(NC(=O)OC(C)(C)C)N1C
InChIInChI=1S/C24H31ClFN5O4S/c1-23(2,3)35-22(33)29-21-30-24(4,14-36(34,27-5)31(21)6)17-11-15(7-9-18(17)26)12-20(32)19-10-8-16(25)13-28-19/h7-11,13,27,34H,12,14H2,1-6H3,(H,29,30,33)/t24-/m0/s1
InChIKeyDNDCJBBPWIIUGJ-DEOSSOPVSA-N
MW540.06 g/mol
LogP4.67
Rot. Bonds5

About tert-butyl N-[(5R)-5-[5-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-1-hydroxy-2,5-dimethyl-1-(methylamino)-6H-1,2,4-thiadiazin-3-yl]carbamate

tert-butyl N-[(5R)-5-[5-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-1-hydroxy-2,5-dimethyl-1-(methylamino)-6H-1,2,4-thiadiazin-3-yl]carbamate (PubChem CID 161197196) has the molecular formula C24H31ClFN5O4S and a molecular weight of 540.06 g/mol. Its IUPAC name is tert-butyl N-[(5R)-5-[5-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-1-hydroxy-2,5-dimethyl-1-(methylamino)-6H-1,2,4-thiadiazin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5R)-5-[5-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-1-hydroxy-2,5-dimethyl-1-(methylamino)-6H-1,2,4-thiadiazin-3-yl]carbamate
PubChem CID161197196
Molecular FormulaC24H31ClFN5O4S
Molecular Weight540.06 g/mol
Exact Mass539.18
IUPAC Nametert-butyl N-[(5R)-5-[5-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-1-hydroxy-2,5-dimethyl-1-(methylamino)-6H-1,2,4-thiadiazin-3-yl]carbamate
SMILESCNS1(O)C[C@@](C)(c2cc(CC(=O)c3ccc(Cl)cn3)ccc2F)N=C(NC(=O)OC(C)(C)C)N1C
InChIInChI=1S/C24H31ClFN5O4S/c1-23(2,3)35-22(33)29-21-30-24(4,14-36(34,27-5)31(21)6)17-11-15(7-9-18(17)26)12-20(32)19-10-8-16(25)13-28-19/h7-11,13,27,34H,12,14H2,1-6H3,(H,29,30,33)/t24-/m0/s1
InChIKeyDNDCJBBPWIIUGJ-DEOSSOPVSA-N
XLogP4.67
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.06
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(5R)-5-[5-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-1-hydroxy-2,5-dimethyl-1-(methylamino)-6H-1,2,4-thiadiazin-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(5R)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 135144005
2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-(5-cyclopropyl-3-fluoro-2-pyridinyl)ethanone;tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;5-cyclopropyl-3-fluoropyridine-2-carboxylic acid
CID 157204717
tert-butyl N-[(5R)-5-[5-[[(5R)-3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]amino]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 122435163
2-[3-[(5S)-3-amino-2,5-dimethyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 153119064
tert-butyl N-[(5R)-5-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 142379359
2-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 147832641
tert-butyl N-[(5R)-5-(2,3-difluoro-5-methoxyphenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 154601265
tert-butyl 2-[3-[2-chloro-6-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5H-imidazo[1,2-a]pyrazin-6-yl]-4-fluorophenyl]acetate
CID 152940939
2-[3-[(7R)-9-amino-2,7-dimethyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone
CID 153235513
tert-butyl N-[(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 159609643
tert-butyl 2-[4-fluoro-3-[3-iodo-6-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5H-imidazo[1,2-a]pyrazin-6-yl]phenyl]acetate
CID 146816732
tert-butyl N-[(5R)-5-[4-bromo-2-fluoro-5-(pyridine-2-carbonylamino)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 121419809

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5R)-5-[5-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-1-hydroxy-2,5-dimethyl-1-(methylamino)-6H-1,2,4-thiadiazin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(5R)-5-[5-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-1-hydroxy-2,5-dimethyl-1-(methylamino)-6H-1,2,4-thiadiazin-3-yl]carbamate (CID 161197196) is tert-butyl N-[(5R)-5-[5-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-1-hydroxy-2,5-dimethyl-1-(methylamino)-6H-1,2,4-thiadiazin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(5R)-5-[5-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-1-hydroxy-2,5-dimethyl-1-(methylamino)-6H-1,2,4-thiadiazin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(5R)-5-[5-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-1-hydroxy-2,5-dimethyl-1-(methylamino)-6H-1,2,4-thiadiazin-3-yl]carbamate is CNS1(O)C[C@@](C)(c2cc(CC(=O)c3ccc(Cl)cn3)ccc2F)N=C(NC(=O)OC(C)(C)C)N1C.
What is the InChIKey of tert-butyl N-[(5R)-5-[5-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-1-hydroxy-2,5-dimethyl-1-(methylamino)-6H-1,2,4-thiadiazin-3-yl]carbamate?
The InChIKey is DNDCJBBPWIIUGJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H31ClFN5O4S/c1-23(2,3)35-22(33)29-21-30-24(4,14-36(34,27-5)31(21)6)17-11-15(7-9-18(17)26)12-20(32)19-10-8-16(25)13-28-19/h7-11,13,27,34H,12,14H2,1-6H3,(H,29,30,33)/t24-/m0/s1.
What are the key properties of tert-butyl N-[(5R)-5-[5-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-1-hydroxy-2,5-dimethyl-1-(methylamino)-6H-1,2,4-thiadiazin-3-yl]carbamate?
tert-butyl N-[(5R)-5-[5-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-1-hydroxy-2,5-dimethyl-1-(methylamino)-6H-1,2,4-thiadiazin-3-yl]carbamate has a molecular weight of 540.06 g/mol, XLogP of 4.67, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5R)-5-[5-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-1-hydroxy-2,5-dimethyl-1-(methylamino)-6H-1,2,4-thiadiazin-3-yl]carbamate is sourced from PubChem (CID 161197196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).