N-[[4-[(4-aminopiperidin-1-yl)methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide

C20H23N5O2S — CID 71724899

IUPACN-[[4-[(4-aminopiperidin-1-yl)methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide
SMILESNC1CCN(Cc2ccc(CNC(=O)c3csc4nc[nH]c(=O)c34)cc2)CC1
InChIInChI=1S/C20H23N5O2S/c21-15-5-7-25(8-6-15)10-14-3-1-13(2-4-14)9-22-18(26)16-11-28-20-17(16)19(27)23-12-24-20/h1-4,11-12,15H,5-10,21H2,(H,22,26)(H,23,24,27)
InChIKeyONQHIHGODGGUGU-UHFFFAOYSA-N
MW397.50 g/mol
LogP1.84
Rot. Bonds5

About N-[[4-[(4-aminopiperidin-1-yl)methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide

N-[[4-[(4-aminopiperidin-1-yl)methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide (PubChem CID 71724899) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[[4-[(4-aminopiperidin-1-yl)methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[[4-[(4-aminopiperidin-1-yl)methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide
PubChem CID71724899
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC NameN-[[4-[(4-aminopiperidin-1-yl)methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide
SMILESNC1CCN(Cc2ccc(CNC(=O)c3csc4nc[nH]c(=O)c34)cc2)CC1
InChIInChI=1S/C20H23N5O2S/c21-15-5-7-25(8-6-15)10-14-3-1-13(2-4-14)9-22-18(26)16-11-28-20-17(16)19(27)23-12-24-20/h1-4,11-12,15H,5-10,21H2,(H,22,26)(H,23,24,27)
InChIKeyONQHIHGODGGUGU-UHFFFAOYSA-N
XLogP1.84
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-aminopiperidin-1-yl)methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of N-[[4-[(4-aminopiperidin-1-yl)methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide (CID 71724899) is N-[[4-[(4-aminopiperidin-1-yl)methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[[4-[(4-aminopiperidin-1-yl)methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for N-[[4-[(4-aminopiperidin-1-yl)methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide is NC1CCN(Cc2ccc(CNC(=O)c3csc4nc[nH]c(=O)c34)cc2)CC1.
What is the InChIKey of N-[[4-[(4-aminopiperidin-1-yl)methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is ONQHIHGODGGUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c21-15-5-7-25(8-6-15)10-14-3-1-13(2-4-14)9-22-18(26)16-11-28-20-17(16)19(27)23-12-24-20/h1-4,11-12,15H,5-10,21H2,(H,22,26)(H,23,24,27).
What are the key properties of N-[[4-[(4-aminopiperidin-1-yl)methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide?
N-[[4-[(4-aminopiperidin-1-yl)methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-aminopiperidin-1-yl)methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 71724899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).