6-cyclopropyl-3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one

C21H28N4OS — CID 126941796

IUPAC6-cyclopropyl-3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one
SMILESO=c1cc(C2CC2)ncn1CC1CCN(Cc2nc3c(s2)CCCC3)CC1
InChIInChI=1S/C21H28N4OS/c26-21-11-18(16-5-6-16)22-14-25(21)12-15-7-9-24(10-8-15)13-20-23-17-3-1-2-4-19(17)27-20/h11,14-16H,1-10,12-13H2
InChIKeyKLGWDZGILIVAGZ-UHFFFAOYSA-N
MW384.55 g/mol
LogP3.37
Rot. Bonds5

About 6-cyclopropyl-3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one

6-cyclopropyl-3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 126941796) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is 6-cyclopropyl-3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-cyclopropyl-3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one
PubChem CID126941796
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Name6-cyclopropyl-3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one
SMILESO=c1cc(C2CC2)ncn1CC1CCN(Cc2nc3c(s2)CCCC3)CC1
InChIInChI=1S/C21H28N4OS/c26-21-11-18(16-5-6-16)22-14-25(21)12-15-7-9-24(10-8-15)13-20-23-17-3-1-2-4-19(17)27-20/h11,14-16H,1-10,12-13H2
InChIKeyKLGWDZGILIVAGZ-UHFFFAOYSA-N
XLogP3.37
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-cyclopropyl-3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one with MolForge

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Related Compounds

1,3-Dimethyl-6-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]pyrimidine-2,4-dione
CID 138039358
3-({1-[(4,5,6,7-Tetrahydro-1,3-benzothiazol-2-yl)methyl]piperidin-4-yl}methyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943617
3-{[1-({4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}methyl)piperidin-4-yl]methyl}-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943618
3-{[1-(4,5,6,7-Tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl}-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943704
4-{[4-(difluoromethyl)-6-oxo-1,6-dihydropyrimidin-1-yl]methyl}-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
CID 126943873
6-(Difluoromethyl)-3-({1-[(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]piperidin-4-yl}methyl)-3,4-dihydropyrimidin-4-one
CID 126944037
3-{[1-({4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}methyl)piperidin-4-yl]methyl}-6-(difluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126944038
6-(Difluoromethyl)-3-{[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl}-3,4-dihydropyrimidin-4-one
CID 126944118
3-Methyl-N-{[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-YL]methyl}but-2-enamide
CID 56722238
7-[[Methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 71864589
2-[[Methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 71981091
1-Ethyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]pyrazin-2-one
CID 121530914

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one?
The IUPAC name of 6-cyclopropyl-3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one (CID 126941796) is 6-cyclopropyl-3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 6-cyclopropyl-3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 6-cyclopropyl-3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one is O=c1cc(C2CC2)ncn1CC1CCN(Cc2nc3c(s2)CCCC3)CC1.
What is the InChIKey of 6-cyclopropyl-3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one?
The InChIKey is KLGWDZGILIVAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4OS/c26-21-11-18(16-5-6-16)22-14-25(21)12-15-7-9-24(10-8-15)13-20-23-17-3-1-2-4-19(17)27-20/h11,14-16H,1-10,12-13H2.
What are the key properties of 6-cyclopropyl-3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one?
6-cyclopropyl-3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 384.55 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 126941796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).