[1-[5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methyl-4-pyridinyl]carbamic acid

C17H16ClN5O2S — CID 174232855

IUPAC[1-[5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methyl-4-pyridinyl]carbamic acid
SMILESCC1(NC(=O)O)C=CN(c2cnc(Sc3cccc(N)c3Cl)cn2)C=C1
InChIInChI=1S/C17H16ClN5O2S/c1-17(22-16(24)25)5-7-23(8-6-17)13-9-21-14(10-20-13)26-12-4-2-3-11(19)15(12)18/h2-10,22H,19H2,1H3,(H,24,25)
InChIKeyCDEWPTJXIVJOIQ-UHFFFAOYSA-N
MW389.87 g/mol
LogP3.74
Rot. Bonds4

About [1-[5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methyl-4-pyridinyl]carbamic acid

[1-[5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methyl-4-pyridinyl]carbamic acid (PubChem CID 174232855) has the molecular formula C17H16ClN5O2S and a molecular weight of 389.87 g/mol. Its IUPAC name is [1-[5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methyl-4-pyridinyl]carbamic acid.

Molecular Properties

Compound Name[1-[5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methyl-4-pyridinyl]carbamic acid
PubChem CID174232855
Molecular FormulaC17H16ClN5O2S
Molecular Weight389.87 g/mol
Exact Mass389.07
IUPAC Name[1-[5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methyl-4-pyridinyl]carbamic acid
SMILESCC1(NC(=O)O)C=CN(c2cnc(Sc3cccc(N)c3Cl)cn2)C=C1
InChIInChI=1S/C17H16ClN5O2S/c1-17(22-16(24)25)5-7-23(8-6-17)13-9-21-14(10-20-13)26-12-4-2-3-11(19)15(12)18/h2-10,22H,19H2,1H3,(H,24,25)
InChIKeyCDEWPTJXIVJOIQ-UHFFFAOYSA-N
XLogP3.74
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.87
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[(3R)-1-[5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]pyrrolidin-3-yl]methyl]carbamate
CID 167464944
N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]pyridine-2-carboxamide
CID 171778221
2-[2-[2-[2-[2-[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylanilino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 172514018
[1-[5-(2-chloro-3-methylphenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methanamine
CID 174250435
methyl 2-chloro-3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylbenzoate
CID 166465061
tert-butyl-[[1-[5-(2-chloro-3-fluorosulfonylphenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamic acid
CID 174232612
N-[3-[5-(8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]pyrimidine-2-carboxamide
CID 166932794
tert-butyl 2-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]acetate
CID 161362762
(E)-5-[6-[8-hydroxy-8-[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylanilino]octyl]-2,6-diazaspiro[3.3]heptan-2-yl]-5-oxopent-3-enoic acid
CID 174232847
N-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-chloropyridine-2-carboxamide
CID 177380213
1-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-cyclopropylsulfonylurea
CID 170089651
methyl 5-[4-[4-[4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]phenyl]piperazin-1-yl]pyridine-2-carboxylate
CID 174232840

Frequently Asked Questions

What is the IUPAC name of [1-[5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methyl-4-pyridinyl]carbamic acid?
The IUPAC name of [1-[5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methyl-4-pyridinyl]carbamic acid (CID 174232855) is [1-[5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methyl-4-pyridinyl]carbamic acid.
What is the SMILES notation for [1-[5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methyl-4-pyridinyl]carbamic acid?
The canonical SMILES for [1-[5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methyl-4-pyridinyl]carbamic acid is CC1(NC(=O)O)C=CN(c2cnc(Sc3cccc(N)c3Cl)cn2)C=C1.
What is the InChIKey of [1-[5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methyl-4-pyridinyl]carbamic acid?
The InChIKey is CDEWPTJXIVJOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O2S/c1-17(22-16(24)25)5-7-23(8-6-17)13-9-21-14(10-20-13)26-12-4-2-3-11(19)15(12)18/h2-10,22H,19H2,1H3,(H,24,25).
What are the key properties of [1-[5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methyl-4-pyridinyl]carbamic acid?
[1-[5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methyl-4-pyridinyl]carbamic acid has a molecular weight of 389.87 g/mol, XLogP of 3.74, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methyl-4-pyridinyl]carbamic acid is sourced from PubChem (CID 174232855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).