[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]thieno[3,4-d]imidazol-6-yl] hydrogen carbonate

C22H25ClN6O5S — CID 68615795

IUPAC[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]thieno[3,4-d]imidazol-6-yl] hydrogen carbonate
SMILESCC(C)N1CCC(NC(=O)c2nc3c(OC(=O)O)scc3n2CC(=O)Nc2ccc(Cl)cn2)CC1
InChIInChI=1S/C22H25ClN6O5S/c1-12(2)28-7-5-14(6-8-28)25-20(31)19-27-18-15(11-35-21(18)34-22(32)33)29(19)10-17(30)26-16-4-3-13(23)9-24-16/h3-4,9,11-12,14H,5-8,10H2,1-2H3,(H,25,31)(H,32,33)(H,24,26,30)
InChIKeyHCFDVVWOQYZYSL-UHFFFAOYSA-N
MW521.00 g/mol
LogP3.44
Rot. Bonds7

About [3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]thieno[3,4-d]imidazol-6-yl] hydrogen carbonate

[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]thieno[3,4-d]imidazol-6-yl] hydrogen carbonate (PubChem CID 68615795) has the molecular formula C22H25ClN6O5S and a molecular weight of 521.00 g/mol. Its IUPAC name is [3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]thieno[3,4-d]imidazol-6-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]thieno[3,4-d]imidazol-6-yl] hydrogen carbonate
PubChem CID68615795
Molecular FormulaC22H25ClN6O5S
Molecular Weight521.00 g/mol
Exact Mass520.13
IUPAC Name[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]thieno[3,4-d]imidazol-6-yl] hydrogen carbonate
SMILESCC(C)N1CCC(NC(=O)c2nc3c(OC(=O)O)scc3n2CC(=O)Nc2ccc(Cl)cn2)CC1
InChIInChI=1S/C22H25ClN6O5S/c1-12(2)28-7-5-14(6-8-28)25-20(31)19-27-18-15(11-35-21(18)34-22(32)33)29(19)10-17(30)26-16-4-3-13(23)9-24-16/h3-4,9,11-12,14H,5-8,10H2,1-2H3,(H,25,31)(H,32,33)(H,24,26,30)
InChIKeyHCFDVVWOQYZYSL-UHFFFAOYSA-N
XLogP3.44
TPSA138.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.00
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]thieno[3,4-d]imidazol-6-yl] hydrogen carbonate with MolForge

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Related Compounds

1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-N-(2-hydroxyethyl)-2-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2,4-dicarboxamide
CID 11203541
1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-5-(3-hydroxyazetidine-1-carbonyl)-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2-carboxamide
CID 67011876
[1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-(hydroxymethyl)benzimidazol-2-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate
CID 68616778
2-methoxyethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-3-carboxylate
CID 57474417
1-(2-methoxyethoxycarbonyloxy)ethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-4-carboxylate
CID 67109573
3-[2-(4-chloroanilino)-2-oxoethyl]-2-(methoxymethyl)-N-(1-propan-2-ylpiperidin-4-yl)imidazole-4-carboxamide
CID 10049304
3-[2-(4-chlorophenyl)ethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylic acid
CID 67012577
1-[(6-chloro-1-benzothiophen-2-yl)methyl]-4-(2-hydroxyethoxy)-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2-carboxamide
CID 90764805
tert-butyl N-[1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]carbamate
CID 55736744
2-[(2-amino-2-oxoethyl)sulfonyl-(1-propan-2-ylpiperidin-4-yl)amino]-N-(5-chloro-2-pyridinyl)acetamide
CID 68824377
(2S)-N-(5-chloro-2-pyridinyl)-2-(4-fluoropiperidin-1-yl)propanamide
CID 164584586
N-(5-chloro-2-pyridinyl)-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]-1H-pyridine-2-carboxamide
CID 23438723

Frequently Asked Questions

What is the IUPAC name of [3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]thieno[3,4-d]imidazol-6-yl] hydrogen carbonate?
The IUPAC name of [3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]thieno[3,4-d]imidazol-6-yl] hydrogen carbonate (CID 68615795) is [3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]thieno[3,4-d]imidazol-6-yl] hydrogen carbonate.
What is the SMILES notation for [3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]thieno[3,4-d]imidazol-6-yl] hydrogen carbonate?
The canonical SMILES for [3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]thieno[3,4-d]imidazol-6-yl] hydrogen carbonate is CC(C)N1CCC(NC(=O)c2nc3c(OC(=O)O)scc3n2CC(=O)Nc2ccc(Cl)cn2)CC1.
What is the InChIKey of [3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]thieno[3,4-d]imidazol-6-yl] hydrogen carbonate?
The InChIKey is HCFDVVWOQYZYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O5S/c1-12(2)28-7-5-14(6-8-28)25-20(31)19-27-18-15(11-35-21(18)34-22(32)33)29(19)10-17(30)26-16-4-3-13(23)9-24-16/h3-4,9,11-12,14H,5-8,10H2,1-2H3,(H,25,31)(H,32,33)(H,24,26,30).
What are the key properties of [3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]thieno[3,4-d]imidazol-6-yl] hydrogen carbonate?
[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]thieno[3,4-d]imidazol-6-yl] hydrogen carbonate has a molecular weight of 521.00 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]thieno[3,4-d]imidazol-6-yl] hydrogen carbonate is sourced from PubChem (CID 68615795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).