4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide

C19H23F2N5O2S — CID 126943873

IUPAC4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCC2)N1CCC(Cn2cnc(C(F)F)cc2=O)CC1
InChIInChI=1S/C19H23F2N5O2S/c20-17(21)14-9-16(27)26(11-22-14)10-12-5-7-25(8-6-12)19(28)24-18-23-13-3-1-2-4-15(13)29-18/h9,11-12,17H,1-8,10H2,(H,23,24,28)
InChIKeyUEMLXQZFTBWDKM-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.46
Rot. Bonds4

About 4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide

4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide (PubChem CID 126943873) has the molecular formula C19H23F2N5O2S and a molecular weight of 423.49 g/mol. Its IUPAC name is 4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
PubChem CID126943873
Molecular FormulaC19H23F2N5O2S
Molecular Weight423.49 g/mol
Exact Mass423.15
IUPAC Name4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCC2)N1CCC(Cn2cnc(C(F)F)cc2=O)CC1
InChIInChI=1S/C19H23F2N5O2S/c20-17(21)14-9-16(27)26(11-22-14)10-12-5-7-25(8-6-12)19(28)24-18-23-13-3-1-2-4-15(13)29-18/h9,11-12,17H,1-8,10H2,(H,23,24,28)
InChIKeyUEMLXQZFTBWDKM-UHFFFAOYSA-N
XLogP3.46
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-ethyl-8-methyl-6-oxo-N-(4,5,6,7-tetrahydrobenzo[d]thiazol-2-yl)-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 71802348
2-(4-isopropyl-6-oxopyrimidin-1(6H)-yl)-N-(4,5,6,7-tetrahydrobenzo[d]thiazol-2-yl)acetamide
CID 49675568
N-(1-thia-3-aza-4,5,6,7-tetrahydro-2-indenyl)-(R)-5-oxo-1-thia-4a,8-diaza-3,4-dihydro-2H,5H-naphthalene-3-carboxamide
CID 97041380
1,3-Dimethyl-6-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]pyrimidine-2,4-dione
CID 138039358
4-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
CID 126899728
4-{[6-oxo-4-(trifluoromethyl)-1,6-dihydropyrimidin-1-yl]methyl}-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
CID 126943441
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}piperidin-4-yl)methyl]-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943703
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
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}piperidin-4-yl)methyl]-6-(difluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126944117
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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide?
The IUPAC name of 4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide (CID 126943873) is 4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide?
The canonical SMILES for 4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide is O=C(Nc1nc2c(s1)CCCC2)N1CCC(Cn2cnc(C(F)F)cc2=O)CC1.
What is the InChIKey of 4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide?
The InChIKey is UEMLXQZFTBWDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N5O2S/c20-17(21)14-9-16(27)26(11-22-14)10-12-5-7-25(8-6-12)19(28)24-18-23-13-3-1-2-4-15(13)29-18/h9,11-12,17H,1-8,10H2,(H,23,24,28).
What are the key properties of 4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide?
4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide has a molecular weight of 423.49 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide is sourced from PubChem (CID 126943873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).