(2,4-dimethyl-1,3-thiazol-5-yl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone

C16H17N5OS — CID 73168957

IUPAC(2,4-dimethyl-1,3-thiazol-5-yl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone
SMILESCc1cc2ncc3c(n2n1)CCN(C(=O)c1sc(C)nc1C)C3
InChIInChI=1S/C16H17N5OS/c1-9-6-14-17-7-12-8-20(5-4-13(12)21(14)19-9)16(22)15-10(2)18-11(3)23-15/h6-7H,4-5,8H2,1-3H3
InChIKeyKYJQIURWBYGQDM-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.31
Rot. Bonds1

About (2,4-dimethyl-1,3-thiazol-5-yl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone

(2,4-dimethyl-1,3-thiazol-5-yl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone (PubChem CID 73168957) has the molecular formula C16H17N5OS and a molecular weight of 327.41 g/mol. Its IUPAC name is (2,4-dimethyl-1,3-thiazol-5-yl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone.

Molecular Properties

Compound Name(2,4-dimethyl-1,3-thiazol-5-yl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone
PubChem CID73168957
Molecular FormulaC16H17N5OS
Molecular Weight327.41 g/mol
Exact Mass327.12
IUPAC Name(2,4-dimethyl-1,3-thiazol-5-yl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone
SMILESCc1cc2ncc3c(n2n1)CCN(C(=O)c1sc(C)nc1C)C3
InChIInChI=1S/C16H17N5OS/c1-9-6-14-17-7-12-8-20(5-4-13(12)21(14)19-9)16(22)15-10(2)18-11(3)23-15/h6-7H,4-5,8H2,1-3H3
InChIKeyKYJQIURWBYGQDM-UHFFFAOYSA-N
XLogP2.31
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2,4-dimethyl-1,3-thiazol-5-yl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone with MolForge

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Related Compounds

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CID 25627377
(6-Methylpyrazolo[1,5-a]pyrimidin-2-yl)-(4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)methanone
CID 71748061
N-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
CID 56908721
(2-Methylpyrazolo[1,5-a]pyrimidin-3-yl)-[3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 72124114
(5-Methylpyrazolo[1,5-a]pyrimidin-3-yl)-[3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 72124141
(5-Methylpyrazolo[1,5-a]pyrimidin-3-yl)-[2-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 72134915
4-Methyl-11-(4-propyl-1,2,3-thiadiazole-5-carbonyl)-2,3,7,11-tetraazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7-tetraene
CID 73168923
2-(2-Methyl-1,3-thiazol-4-yl)-1-(4-pyrazolo[1,5-a]pyrimidin-5-ylpiperidin-1-yl)ethanone
CID 110132802
2-(2,4-Dimethyl-1,3-thiazol-5-yl)-1-(4-pyrazolo[1,5-a]pyrimidin-5-ylpiperidin-1-yl)ethanone
CID 110132838
[3-[7-(Difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 110235258
US11186582, Example 473
CID 118472511
(7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl)(4-methyl-2-(1H-pyrrol-1-yl)thiazol-5-yl)methanone
CID 72719510

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethyl-1,3-thiazol-5-yl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone?
The IUPAC name of (2,4-dimethyl-1,3-thiazol-5-yl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone (CID 73168957) is (2,4-dimethyl-1,3-thiazol-5-yl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone.
What is the SMILES notation for (2,4-dimethyl-1,3-thiazol-5-yl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone?
The canonical SMILES for (2,4-dimethyl-1,3-thiazol-5-yl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone is Cc1cc2ncc3c(n2n1)CCN(C(=O)c1sc(C)nc1C)C3.
What is the InChIKey of (2,4-dimethyl-1,3-thiazol-5-yl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone?
The InChIKey is KYJQIURWBYGQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS/c1-9-6-14-17-7-12-8-20(5-4-13(12)21(14)19-9)16(22)15-10(2)18-11(3)23-15/h6-7H,4-5,8H2,1-3H3.
What are the key properties of (2,4-dimethyl-1,3-thiazol-5-yl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone?
(2,4-dimethyl-1,3-thiazol-5-yl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone has a molecular weight of 327.41 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethyl-1,3-thiazol-5-yl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone is sourced from PubChem (CID 73168957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).