N-[4-(2-amino-2-oxoethyl)-1-(pyrazin-2-ylamino)sulfanylpiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide

C21H23Cl2N7O2S — CID 145367609

IUPACN-[4-(2-amino-2-oxoethyl)-1-(pyrazin-2-ylamino)sulfanylpiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide
SMILESCn1c(C(=O)NC2(CC(N)=O)CCN(SNc3cnccn3)CC2)cc2c(Cl)c(Cl)ccc21
InChIInChI=1S/C21H23Cl2N7O2S/c1-29-15-3-2-14(22)19(23)13(15)10-16(29)20(32)27-21(11-17(24)31)4-8-30(9-5-21)33-28-18-12-25-6-7-26-18/h2-3,6-7,10,12H,4-5,8-9,11H2,1H3,(H2,24,31)(H,26,28)(H,27,32)
InChIKeyGHCNWOKWTRWTMS-UHFFFAOYSA-N
MW508.44 g/mol
LogP3.39
Rot. Bonds7

About N-[4-(2-amino-2-oxoethyl)-1-(pyrazin-2-ylamino)sulfanylpiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide

N-[4-(2-amino-2-oxoethyl)-1-(pyrazin-2-ylamino)sulfanylpiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide (PubChem CID 145367609) has the molecular formula C21H23Cl2N7O2S and a molecular weight of 508.44 g/mol. Its IUPAC name is N-[4-(2-amino-2-oxoethyl)-1-(pyrazin-2-ylamino)sulfanylpiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(2-amino-2-oxoethyl)-1-(pyrazin-2-ylamino)sulfanylpiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide
PubChem CID145367609
Molecular FormulaC21H23Cl2N7O2S
Molecular Weight508.44 g/mol
Exact Mass507.10
IUPAC NameN-[4-(2-amino-2-oxoethyl)-1-(pyrazin-2-ylamino)sulfanylpiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide
SMILESCn1c(C(=O)NC2(CC(N)=O)CCN(SNc3cnccn3)CC2)cc2c(Cl)c(Cl)ccc21
InChIInChI=1S/C21H23Cl2N7O2S/c1-29-15-3-2-14(22)19(23)13(15)10-16(29)20(32)27-21(11-17(24)31)4-8-30(9-5-21)33-28-18-12-25-6-7-26-18/h2-3,6-7,10,12H,4-5,8-9,11H2,1H3,(H2,24,31)(H,26,28)(H,27,32)
InChIKeyGHCNWOKWTRWTMS-UHFFFAOYSA-N
XLogP3.39
TPSA118.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.44
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-amino-2-oxoethyl)-1-(pyrazin-2-ylamino)sulfanylpiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide?
The IUPAC name of N-[4-(2-amino-2-oxoethyl)-1-(pyrazin-2-ylamino)sulfanylpiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide (CID 145367609) is N-[4-(2-amino-2-oxoethyl)-1-(pyrazin-2-ylamino)sulfanylpiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide.
What is the SMILES notation for N-[4-(2-amino-2-oxoethyl)-1-(pyrazin-2-ylamino)sulfanylpiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide?
The canonical SMILES for N-[4-(2-amino-2-oxoethyl)-1-(pyrazin-2-ylamino)sulfanylpiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide is Cn1c(C(=O)NC2(CC(N)=O)CCN(SNc3cnccn3)CC2)cc2c(Cl)c(Cl)ccc21.
What is the InChIKey of N-[4-(2-amino-2-oxoethyl)-1-(pyrazin-2-ylamino)sulfanylpiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide?
The InChIKey is GHCNWOKWTRWTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N7O2S/c1-29-15-3-2-14(22)19(23)13(15)10-16(29)20(32)27-21(11-17(24)31)4-8-30(9-5-21)33-28-18-12-25-6-7-26-18/h2-3,6-7,10,12H,4-5,8-9,11H2,1H3,(H2,24,31)(H,26,28)(H,27,32).
What are the key properties of N-[4-(2-amino-2-oxoethyl)-1-(pyrazin-2-ylamino)sulfanylpiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide?
N-[4-(2-amino-2-oxoethyl)-1-(pyrazin-2-ylamino)sulfanylpiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide has a molecular weight of 508.44 g/mol, XLogP of 3.39, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-amino-2-oxoethyl)-1-(pyrazin-2-ylamino)sulfanylpiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide is sourced from PubChem (CID 145367609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).