(5-chloro-2-pyridinyl) N-[3-(3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl)-4-fluorophenyl]carbamate

C18H16ClFN4O2S — CID 118035956

IUPAC(5-chloro-2-pyridinyl) N-[3-(3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl)-4-fluorophenyl]carbamate
SMILESNC1=NC2(c3cc(NC(=O)Oc4ccc(Cl)cn4)ccc3F)CC2CCS1
InChIInChI=1S/C18H16ClFN4O2S/c19-11-1-4-15(22-9-11)26-17(25)23-12-2-3-14(20)13(7-12)18-8-10(18)5-6-27-16(21)24-18/h1-4,7,9-10H,5-6,8H2,(H2,21,24)(H,23,25)
InChIKeyUTSYHHRTDCIOOL-UHFFFAOYSA-N
MW406.87 g/mol
LogP4.15
Rot. Bonds3

About (5-chloro-2-pyridinyl) N-[3-(3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl)-4-fluorophenyl]carbamate

(5-chloro-2-pyridinyl) N-[3-(3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl)-4-fluorophenyl]carbamate (PubChem CID 118035956) has the molecular formula C18H16ClFN4O2S and a molecular weight of 406.87 g/mol. Its IUPAC name is (5-chloro-2-pyridinyl) N-[3-(3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl)-4-fluorophenyl]carbamate.

Molecular Properties

Compound Name(5-chloro-2-pyridinyl) N-[3-(3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl)-4-fluorophenyl]carbamate
PubChem CID118035956
Molecular FormulaC18H16ClFN4O2S
Molecular Weight406.87 g/mol
Exact Mass406.07
IUPAC Name(5-chloro-2-pyridinyl) N-[3-(3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl)-4-fluorophenyl]carbamate
SMILESNC1=NC2(c3cc(NC(=O)Oc4ccc(Cl)cn4)ccc3F)CC2CCS1
InChIInChI=1S/C18H16ClFN4O2S/c19-11-1-4-15(22-9-11)26-17(25)23-12-2-3-14(20)13(7-12)18-8-10(18)5-6-27-16(21)24-18/h1-4,7,9-10H,5-6,8H2,(H2,21,24)(H,23,25)
InChIKeyUTSYHHRTDCIOOL-UHFFFAOYSA-N
XLogP4.15
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(5-chloro-2-pyridinyl) N-[3-[(1S,7S)-3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl]-4-fluorophenyl]carbamate
CID 118035940
5-amino-N-[3-[(1S,7S)-3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl]-4-fluorophenyl]pyridine-2-carboxamide
CID 71202373
(5-chloro-2-pyridinyl) N-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]carbamate
CID 118413136
(5-chloro-2-pyridinyl) N-[3-[(2S)-3-amino-2,5-dimethyl-1,1-dioxo-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]carbamate
CID 118413134
N-[3-(2-amino-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl)-4-fluorophenyl]-5-ethoxypyrazine-2-carboxamide
CID 68586164
(1S,7S)-1-(2-fluorophenyl)-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-amine
CID 71202291
tert-butyl N-[(1S,7S)-1-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-yl]carbamate
CID 71204773
N-[3-[(4aR,9aS)-2-amino-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-9a-yl]-4-fluorophenyl]-5-(1,2-difluoroethoxy)pyrazine-2-carboxamide
CID 118033407
N-[3-(2-amino-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl)-4-fluorophenyl]-5-methylsulfanylpyrazine-2-carboxamide
CID 68779297
N-[3-(2-amino-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-9a-yl)-4-fluorophenyl]-6-chloropyridine-2-carboxamide
CID 87577526
N-[3-[(4aR,5S,8aR)-2-amino-5-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 67952280
N-[3-[(4aS,5S,8aS)-2-amino-5-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 67952281

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-pyridinyl) N-[3-(3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl)-4-fluorophenyl]carbamate?
The IUPAC name of (5-chloro-2-pyridinyl) N-[3-(3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl)-4-fluorophenyl]carbamate (CID 118035956) is (5-chloro-2-pyridinyl) N-[3-(3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl)-4-fluorophenyl]carbamate.
What is the SMILES notation for (5-chloro-2-pyridinyl) N-[3-(3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl)-4-fluorophenyl]carbamate?
The canonical SMILES for (5-chloro-2-pyridinyl) N-[3-(3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl)-4-fluorophenyl]carbamate is NC1=NC2(c3cc(NC(=O)Oc4ccc(Cl)cn4)ccc3F)CC2CCS1.
What is the InChIKey of (5-chloro-2-pyridinyl) N-[3-(3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl)-4-fluorophenyl]carbamate?
The InChIKey is UTSYHHRTDCIOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O2S/c19-11-1-4-15(22-9-11)26-17(25)23-12-2-3-14(20)13(7-12)18-8-10(18)5-6-27-16(21)24-18/h1-4,7,9-10H,5-6,8H2,(H2,21,24)(H,23,25).
What are the key properties of (5-chloro-2-pyridinyl) N-[3-(3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl)-4-fluorophenyl]carbamate?
(5-chloro-2-pyridinyl) N-[3-(3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl)-4-fluorophenyl]carbamate has a molecular weight of 406.87 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-pyridinyl) N-[3-(3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl)-4-fluorophenyl]carbamate is sourced from PubChem (CID 118035956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).