1-[1-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]ethyl carbamate

C20H25Cl2N5O3S — CID 175367946

IUPAC1-[1-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]ethyl carbamate
SMILESCc1nc(N2CCC(C)(C(C)OC(N)=O)CC2)c(CO)nc1Sc1ccnc(Cl)c1Cl
InChIInChI=1S/C20H25Cl2N5O3S/c1-11-18(31-14-4-7-24-16(22)15(14)21)26-13(10-28)17(25-11)27-8-5-20(3,6-9-27)12(2)30-19(23)29/h4,7,12,28H,5-6,8-10H2,1-3H3,(H2,23,29)
InChIKeyKKLOVCRTXSBYOJ-UHFFFAOYSA-N
MW486.43 g/mol
LogP4.22
Rot. Bonds6

About 1-[1-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]ethyl carbamate

1-[1-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]ethyl carbamate (PubChem CID 175367946) has the molecular formula C20H25Cl2N5O3S and a molecular weight of 486.43 g/mol. Its IUPAC name is 1-[1-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]ethyl carbamate.

Molecular Properties

Compound Name1-[1-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]ethyl carbamate
PubChem CID175367946
Molecular FormulaC20H25Cl2N5O3S
Molecular Weight486.43 g/mol
Exact Mass485.11
IUPAC Name1-[1-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]ethyl carbamate
SMILESCc1nc(N2CCC(C)(C(C)OC(N)=O)CC2)c(CO)nc1Sc1ccnc(Cl)c1Cl
InChIInChI=1S/C20H25Cl2N5O3S/c1-11-18(31-14-4-7-24-16(22)15(14)21)26-13(10-28)17(25-11)27-8-5-20(3,6-9-27)12(2)30-19(23)29/h4,7,12,28H,5-6,8-10H2,1-3H3,(H2,23,29)
InChIKeyKKLOVCRTXSBYOJ-UHFFFAOYSA-N
XLogP4.22
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.43
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[3-[(2R,4R)-4-amino-2-methoxy-8-azaspiro[4.5]decan-8-yl]-6-[(2,3-dichloro-4-pyridinyl)sulfanyl]-5-methylpyrazin-2-yl]methanol
CID 139309380
3-(4-amino-8-azaspiro[4.5]decan-8-yl)-6-[(2,3-dichloro-4-pyridinyl)sulfanyl]-5-methylpyrazine-2-carboxamide
CID 155323370
[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazin-2-yl]methanol
CID 155323383
[6-(2,3-dichlorophenyl)sulfanyl-3-(4-ethyl-4-methylpiperidin-1-yl)-5-methylpyrazin-2-yl]methanol
CID 139309758
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[3-chloro-2-(dimethylamino)-4-pyridinyl]sulfanyl]-5-methylpyrazin-2-yl]methanol
CID 134183074
3-chloro-4-[5-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]sulfanylpyridine-2-carbonitrile
CID 158024693
[3-[4-(2-aminophenyl)piperazin-1-yl]-6-[(3-chloro-2-morpholin-4-yl-4-pyridinyl)sulfanyl]-5-methylpyrazin-2-yl]methanol
CID 147801701
[1-[3-chloro-4-[6-(hydroxymethyl)-3-methyl-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]azetidin-3-yl]methyl-oxosulfanium
CID 174134898
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[3-chloro-2-[(1R,4R)-2-oxabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]sulfanyl]-5-methylpyrazin-2-yl]methanol
CID 167388531
2-[1-[4-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]propan-2-ol
CID 162523231
[6-(2,3-dichlorophenyl)sulfanyl-3-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazin-2-yl]methanol
CID 167546516
[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-(4-amino-4-methylpiperidin-1-yl)-5-methyl-2-pyridinyl]methanol
CID 135240679

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]ethyl carbamate?
The IUPAC name of 1-[1-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]ethyl carbamate (CID 175367946) is 1-[1-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]ethyl carbamate.
What is the SMILES notation for 1-[1-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]ethyl carbamate?
The canonical SMILES for 1-[1-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]ethyl carbamate is Cc1nc(N2CCC(C)(C(C)OC(N)=O)CC2)c(CO)nc1Sc1ccnc(Cl)c1Cl.
What is the InChIKey of 1-[1-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]ethyl carbamate?
The InChIKey is KKLOVCRTXSBYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2N5O3S/c1-11-18(31-14-4-7-24-16(22)15(14)21)26-13(10-28)17(25-11)27-8-5-20(3,6-9-27)12(2)30-19(23)29/h4,7,12,28H,5-6,8-10H2,1-3H3,(H2,23,29).
What are the key properties of 1-[1-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]ethyl carbamate?
1-[1-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]ethyl carbamate has a molecular weight of 486.43 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]ethyl carbamate is sourced from PubChem (CID 175367946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).