(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(1,3-thiazol-4-yl)methanone

C16H18N4OS — CID 135088689

IUPAC(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(1,3-thiazol-4-yl)methanone
SMILESCc1ncc2c(n1)C1(CCCN(C(=O)c3cscn3)C1)CC2
InChIInChI=1S/C16H18N4OS/c1-11-17-7-12-3-5-16(14(12)19-11)4-2-6-20(9-16)15(21)13-8-22-10-18-13/h7-8,10H,2-6,9H2,1H3
InChIKeyKEERVJKTJNAVSW-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.36
Rot. Bonds1

About (2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(1,3-thiazol-4-yl)methanone

(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(1,3-thiazol-4-yl)methanone (PubChem CID 135088689) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is (2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(1,3-thiazol-4-yl)methanone
PubChem CID135088689
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(1,3-thiazol-4-yl)methanone
SMILESCc1ncc2c(n1)C1(CCCN(C(=O)c3cscn3)C1)CC2
InChIInChI=1S/C16H18N4OS/c1-11-17-7-12-3-5-16(14(12)19-11)4-2-6-20(9-16)15(21)13-8-22-10-18-13/h7-8,10H,2-6,9H2,1H3
InChIKeyKEERVJKTJNAVSW-UHFFFAOYSA-N
XLogP2.36
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(1H-pyrazolo[5,4-b]pyridin-6-yl)methanone
CID 163314951
(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone
CID 163305444
3-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-carbonyl)-4,5-dihydro-1H-pyridazin-6-one
CID 135094831
1,3-benzothiazol-6-yl-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methanone
CID 135108669
(2-ethylphenyl)-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methanone
CID 135118382
(6-amino-3-pyridinyl)-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methanone
CID 163309459
cyclopent-3-en-1-yl-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methanone
CID 163313837
[5-(2-methylpropyl)-1,2-oxazol-3-yl]-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methanone
CID 163312518
(4-chloro-1-methylpyrazol-3-yl)-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methanone
CID 163314676
(2-methoxy-4-pyridinyl)-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methanone
CID 163315799
2-ethylsulfanyl-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)ethanone
CID 135098088
3-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-carbonyl)benzonitrile
CID 163311891

Frequently Asked Questions

What is the IUPAC name of (2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(1,3-thiazol-4-yl)methanone?
The IUPAC name of (2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(1,3-thiazol-4-yl)methanone (CID 135088689) is (2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for (2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for (2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(1,3-thiazol-4-yl)methanone is Cc1ncc2c(n1)C1(CCCN(C(=O)c3cscn3)C1)CC2.
What is the InChIKey of (2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(1,3-thiazol-4-yl)methanone?
The InChIKey is KEERVJKTJNAVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-11-17-7-12-3-5-16(14(12)19-11)4-2-6-20(9-16)15(21)13-8-22-10-18-13/h7-8,10H,2-6,9H2,1H3.
What are the key properties of (2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(1,3-thiazol-4-yl)methanone?
(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(1,3-thiazol-4-yl)methanone has a molecular weight of 314.41 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 135088689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).