1-[1-[6-methyl-2-(methylcarbamoylamino)thieno[2,3-b]pyridine-3-carbonyl]piperidin-4-yl]-N-propan-2-yl-3-sulfanylpiperidine-3-carboxamide

C25H36N6O3S2 — CID 143727204

IUPAC1-[1-[6-methyl-2-(methylcarbamoylamino)thieno[2,3-b]pyridine-3-carbonyl]piperidin-4-yl]-N-propan-2-yl-3-sulfanylpiperidine-3-carboxamide
SMILESCNC(=O)Nc1sc2nc(C)ccc2c1C(=O)N1CCC(N2CCCC(S)(C(=O)NC(C)C)C2)CC1
InChIInChI=1S/C25H36N6O3S2/c1-15(2)27-23(33)25(35)10-5-11-31(14-25)17-8-12-30(13-9-17)22(32)19-18-7-6-16(3)28-20(18)36-21(19)29-24(34)26-4/h6-7,15,17,35H,5,8-14H2,1-4H3,(H,27,33)(H2,26,29,34)
InChIKeyWGYJPAARHDCVHI-UHFFFAOYSA-N
MW532.74 g/mol
LogP3.25
Rot. Bonds5

About 1-[1-[6-methyl-2-(methylcarbamoylamino)thieno[2,3-b]pyridine-3-carbonyl]piperidin-4-yl]-N-propan-2-yl-3-sulfanylpiperidine-3-carboxamide

1-[1-[6-methyl-2-(methylcarbamoylamino)thieno[2,3-b]pyridine-3-carbonyl]piperidin-4-yl]-N-propan-2-yl-3-sulfanylpiperidine-3-carboxamide (PubChem CID 143727204) has the molecular formula C25H36N6O3S2 and a molecular weight of 532.74 g/mol. Its IUPAC name is 1-[1-[6-methyl-2-(methylcarbamoylamino)thieno[2,3-b]pyridine-3-carbonyl]piperidin-4-yl]-N-propan-2-yl-3-sulfanylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[1-[6-methyl-2-(methylcarbamoylamino)thieno[2,3-b]pyridine-3-carbonyl]piperidin-4-yl]-N-propan-2-yl-3-sulfanylpiperidine-3-carboxamide
PubChem CID143727204
Molecular FormulaC25H36N6O3S2
Molecular Weight532.74 g/mol
Exact Mass532.23
IUPAC Name1-[1-[6-methyl-2-(methylcarbamoylamino)thieno[2,3-b]pyridine-3-carbonyl]piperidin-4-yl]-N-propan-2-yl-3-sulfanylpiperidine-3-carboxamide
SMILESCNC(=O)Nc1sc2nc(C)ccc2c1C(=O)N1CCC(N2CCCC(S)(C(=O)NC(C)C)C2)CC1
InChIInChI=1S/C25H36N6O3S2/c1-15(2)27-23(33)25(35)10-5-11-31(14-25)17-8-12-30(13-9-17)22(32)19-18-7-6-16(3)28-20(18)36-21(19)29-24(34)26-4/h6-7,15,17,35H,5,8-14H2,1-4H3,(H,27,33)(H2,26,29,34)
InChIKeyWGYJPAARHDCVHI-UHFFFAOYSA-N
XLogP3.25
TPSA106.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.74
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[6-methyl-2-(methylcarbamoylamino)thieno[2,3-b]pyridine-3-carbonyl]piperidin-4-yl]-N-propan-2-yl-3-sulfanylpiperidine-3-carboxamide?
The IUPAC name of 1-[1-[6-methyl-2-(methylcarbamoylamino)thieno[2,3-b]pyridine-3-carbonyl]piperidin-4-yl]-N-propan-2-yl-3-sulfanylpiperidine-3-carboxamide (CID 143727204) is 1-[1-[6-methyl-2-(methylcarbamoylamino)thieno[2,3-b]pyridine-3-carbonyl]piperidin-4-yl]-N-propan-2-yl-3-sulfanylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[1-[6-methyl-2-(methylcarbamoylamino)thieno[2,3-b]pyridine-3-carbonyl]piperidin-4-yl]-N-propan-2-yl-3-sulfanylpiperidine-3-carboxamide?
The canonical SMILES for 1-[1-[6-methyl-2-(methylcarbamoylamino)thieno[2,3-b]pyridine-3-carbonyl]piperidin-4-yl]-N-propan-2-yl-3-sulfanylpiperidine-3-carboxamide is CNC(=O)Nc1sc2nc(C)ccc2c1C(=O)N1CCC(N2CCCC(S)(C(=O)NC(C)C)C2)CC1.
What is the InChIKey of 1-[1-[6-methyl-2-(methylcarbamoylamino)thieno[2,3-b]pyridine-3-carbonyl]piperidin-4-yl]-N-propan-2-yl-3-sulfanylpiperidine-3-carboxamide?
The InChIKey is WGYJPAARHDCVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O3S2/c1-15(2)27-23(33)25(35)10-5-11-31(14-25)17-8-12-30(13-9-17)22(32)19-18-7-6-16(3)28-20(18)36-21(19)29-24(34)26-4/h6-7,15,17,35H,5,8-14H2,1-4H3,(H,27,33)(H2,26,29,34).
What are the key properties of 1-[1-[6-methyl-2-(methylcarbamoylamino)thieno[2,3-b]pyridine-3-carbonyl]piperidin-4-yl]-N-propan-2-yl-3-sulfanylpiperidine-3-carboxamide?
1-[1-[6-methyl-2-(methylcarbamoylamino)thieno[2,3-b]pyridine-3-carbonyl]piperidin-4-yl]-N-propan-2-yl-3-sulfanylpiperidine-3-carboxamide has a molecular weight of 532.74 g/mol, XLogP of 3.25, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[6-methyl-2-(methylcarbamoylamino)thieno[2,3-b]pyridine-3-carbonyl]piperidin-4-yl]-N-propan-2-yl-3-sulfanylpiperidine-3-carboxamide is sourced from PubChem (CID 143727204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).