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

C27H31N5O3S — CID 71495729

IUPACmethyl 2-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cccnc2NC2CCN(Cc3ccccc3)CC2)sc2c1CCNC2
InChIInChI=1S/C27H31N5O3S/c1-35-27(34)23-20-9-13-28-16-22(20)36-26(23)31-25(33)21-8-5-12-29-24(21)30-19-10-14-32(15-11-19)17-18-6-3-2-4-7-18/h2-8,12,19,28H,9-11,13-17H2,1H3,(H,29,30)(H,31,33)
InChIKeyUEYCPARXTBDHNW-UHFFFAOYSA-N
MW505.64 g/mol
LogP3.90
Rot. Bonds7

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

methyl 2-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate (PubChem CID 71495729) has the molecular formula C27H31N5O3S and a molecular weight of 505.64 g/mol. Its IUPAC name is methyl 2-[[2-[(1-benzylpiperidin-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-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
PubChem CID71495729
Molecular FormulaC27H31N5O3S
Molecular Weight505.64 g/mol
Exact Mass505.21
IUPAC Namemethyl 2-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cccnc2NC2CCN(Cc3ccccc3)CC2)sc2c1CCNC2
InChIInChI=1S/C27H31N5O3S/c1-35-27(34)23-20-9-13-28-16-22(20)36-26(23)31-25(33)21-8-5-12-29-24(21)30-19-10-14-32(15-11-19)17-18-6-3-2-4-7-18/h2-8,12,19,28H,9-11,13-17H2,1H3,(H,29,30)(H,31,33)
InChIKeyUEYCPARXTBDHNW-UHFFFAOYSA-N
XLogP3.90
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(1-benzylpiperidin-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-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate (CID 71495729) is methyl 2-[[2-[(1-benzylpiperidin-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-benzylpiperidin-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-benzylpiperidin-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(Cc3ccccc3)CC2)sc2c1CCNC2.
What is the InChIKey of methyl 2-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is UEYCPARXTBDHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3S/c1-35-27(34)23-20-9-13-28-16-22(20)36-26(23)31-25(33)21-8-5-12-29-24(21)30-19-10-14-32(15-11-19)17-18-6-3-2-4-7-18/h2-8,12,19,28H,9-11,13-17H2,1H3,(H,29,30)(H,31,33).
What are the key properties of methyl 2-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate?
methyl 2-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 505.64 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 71495729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).