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

C24H29ClFN5O4S — CID 122435163

IUPACtert-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
SMILESCN1C(NC(=O)OC(C)(C)C)=N[C@](C)(c2cc(N[C@@H]3CCc4ncc(Cl)cc43)ccc2F)CS1(=O)=O
InChIInChI=1S/C24H29ClFN5O4S/c1-23(2,3)35-22(32)29-21-30-24(4,13-36(33,34)31(21)5)17-11-15(6-7-18(17)26)28-20-9-8-19-16(20)10-14(25)12-27-19/h6-7,10-12,20,28H,8-9,13H2,1-5H3,(H,29,30,32)/t20-,24+/m1/s1
InChIKeyKAXZYPWXTRCSFX-YKSBVNFPSA-N
MW538.05 g/mol
LogP4.34
Rot. Bonds3

About 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

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 (PubChem CID 122435163) has the molecular formula C24H29ClFN5O4S and a molecular weight of 538.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID122435163
Molecular FormulaC24H29ClFN5O4S
Molecular Weight538.05 g/mol
Exact Mass537.16
IUPAC Nametert-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
SMILESCN1C(NC(=O)OC(C)(C)C)=N[C@](C)(c2cc(N[C@@H]3CCc4ncc(Cl)cc43)ccc2F)CS1(=O)=O
InChIInChI=1S/C24H29ClFN5O4S/c1-23(2,3)35-22(32)29-21-30-24(4,13-36(33,34)31(21)5)17-11-15(6-7-18(17)26)28-20-9-8-19-16(20)10-14(25)12-27-19/h6-7,10-12,20,28H,8-9,13H2,1-5H3,(H,29,30,32)/t20-,24+/m1/s1
InChIKeyKAXZYPWXTRCSFX-YKSBVNFPSA-N
XLogP4.34
TPSA112.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.05
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(NC(=O)OC(C)(C)C)=N[C@](C)(c2cc(N[C@@H]3CCc4ncc(Cl)cc43)ccc2F)CS1(=O)=O.
What is the InChIKey of 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?
The InChIKey is KAXZYPWXTRCSFX-YKSBVNFPSA-N. The full InChI is InChI=1S/C24H29ClFN5O4S/c1-23(2,3)35-22(32)29-21-30-24(4,13-36(33,34)31(21)5)17-11-15(6-7-18(17)26)28-20-9-8-19-16(20)10-14(25)12-27-19/h6-7,10-12,20,28H,8-9,13H2,1-5H3,(H,29,30,32)/t20-,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 538.05 g/mol, XLogP of 4.34, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122435163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).