methyl 2-[[2-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]pyridine-3-carbonyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

C22H29N5O4S — CID 71495830

IUPACmethyl 2-[[2-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]pyridine-3-carbonyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cccnc2NC2CCN(CCO)CC2)sc2c1CCNC2
InChIInChI=1S/C22H29N5O4S/c1-31-22(30)18-15-4-8-23-13-17(15)32-21(18)26-20(29)16-3-2-7-24-19(16)25-14-5-9-27(10-6-14)11-12-28/h2-3,7,14,23,28H,4-6,8-13H2,1H3,(H,24,25)(H,26,29)
InChIKeyMVZPYYLMDDTCFG-UHFFFAOYSA-N
MW459.57 g/mol
LogP1.70
Rot. Bonds7

About methyl 2-[[2-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]pyridine-3-carbonyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

methyl 2-[[2-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]pyridine-3-carbonyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate (PubChem CID 71495830) has the molecular formula C22H29N5O4S and a molecular weight of 459.57 g/mol. Its IUPAC name is methyl 2-[[2-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]pyridine-3-carbonyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]pyridine-3-carbonyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
PubChem CID71495830
Molecular FormulaC22H29N5O4S
Molecular Weight459.57 g/mol
Exact Mass459.19
IUPAC Namemethyl 2-[[2-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]pyridine-3-carbonyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cccnc2NC2CCN(CCO)CC2)sc2c1CCNC2
InChIInChI=1S/C22H29N5O4S/c1-31-22(30)18-15-4-8-23-13-17(15)32-21(18)26-20(29)16-3-2-7-24-19(16)25-14-5-9-27(10-6-14)11-12-28/h2-3,7,14,23,28H,4-6,8-13H2,1H3,(H,24,25)(H,26,29)
InChIKeyMVZPYYLMDDTCFG-UHFFFAOYSA-N
XLogP1.70
TPSA115.82 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[2-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]pyridine-3-carbonyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]pyridine-3-carbonyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[[2-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]pyridine-3-carbonyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate (CID 71495830) is methyl 2-[[2-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]pyridine-3-carbonyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]pyridine-3-carbonyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]pyridine-3-carbonyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(NC(=O)c2cccnc2NC2CCN(CCO)CC2)sc2c1CCNC2.
What is the InChIKey of methyl 2-[[2-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]pyridine-3-carbonyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is MVZPYYLMDDTCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4S/c1-31-22(30)18-15-4-8-23-13-17(15)32-21(18)26-20(29)16-3-2-7-24-19(16)25-14-5-9-27(10-6-14)11-12-28/h2-3,7,14,23,28H,4-6,8-13H2,1H3,(H,24,25)(H,26,29).
What are the key properties of methyl 2-[[2-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]pyridine-3-carbonyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate?
methyl 2-[[2-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]pyridine-3-carbonyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 459.57 g/mol, XLogP of 1.70, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]pyridine-3-carbonyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 71495830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).