N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide

C22H25FN4O3S — CID 53083114

IUPACN-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCn1c(=O)c2cc(C(=O)NCC3CCN(Cc4cccc(F)c4)CC3)sc2n(C)c1=O
InChIInChI=1S/C22H25FN4O3S/c1-25-20(29)17-11-18(31-21(17)26(2)22(25)30)19(28)24-12-14-6-8-27(9-7-14)13-15-4-3-5-16(23)10-15/h3-5,10-11,14H,6-9,12-13H2,1-2H3,(H,24,28)
InChIKeyTXJSWHIBTDEEAW-UHFFFAOYSA-N
MW444.53 g/mol
LogP2.08
Rot. Bonds5

About N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide

N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 53083114) has the molecular formula C22H25FN4O3S and a molecular weight of 444.53 g/mol. Its IUPAC name is N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID53083114
Molecular FormulaC22H25FN4O3S
Molecular Weight444.53 g/mol
Exact Mass444.16
IUPAC NameN-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCn1c(=O)c2cc(C(=O)NCC3CCN(Cc4cccc(F)c4)CC3)sc2n(C)c1=O
InChIInChI=1S/C22H25FN4O3S/c1-25-20(29)17-11-18(31-21(17)26(2)22(25)30)19(28)24-12-14-6-8-27(9-7-14)13-15-4-3-5-16(23)10-15/h3-5,10-11,14H,6-9,12-13H2,1-2H3,(H,24,28)
InChIKeyTXJSWHIBTDEEAW-UHFFFAOYSA-N
XLogP2.08
TPSA76.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-(1-methyl-2-oxo-5,6,7,7a-tetrahydro-4H-indol-3-yl)acetamide
CID 91909601
N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]propan-1-amine
CID 62593443
N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxamide
CID 91909576
N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methylpropan-2-amine
CID 62593105
N-[(2R)-2-hydroxypropyl]-1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 42589960
1,3-dimethyl-N-[3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 53083092
3-(3-fluorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]propanamide
CID 60599829
N-(cyclohexylmethyl)-2-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide
CID 46069178
2-(3-fluorophenyl)-N-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]acetamide
CID 95302178
N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20936094
N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
CID 46381968
N-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-N-propylthieno[2,3-d]pyrimidine-6-carboxamide
CID 53083028

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide (CID 53083114) is N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide is Cn1c(=O)c2cc(C(=O)NCC3CCN(Cc4cccc(F)c4)CC3)sc2n(C)c1=O.
What is the InChIKey of N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is TXJSWHIBTDEEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3S/c1-25-20(29)17-11-18(31-21(17)26(2)22(25)30)19(28)24-12-14-6-8-27(9-7-14)13-15-4-3-5-16(23)10-15/h3-5,10-11,14H,6-9,12-13H2,1-2H3,(H,24,28).
What are the key properties of N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide?
N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 444.53 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 53083114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).