2-methyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrimidine-4-carboxamide

C16H18N4OS — CID 71940521

IUPAC2-methyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrimidine-4-carboxamide
SMILESC=CCN(C(=O)c1ccnc(C)n1)c1nc2c(s1)CCCC2
InChIInChI=1S/C16H18N4OS/c1-3-10-20(15(21)13-8-9-17-11(2)18-13)16-19-12-6-4-5-7-14(12)22-16/h3,8-9H,1,4-7,10H2,2H3
InChIKeyYWOZNOKDMBVGLW-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.95
Rot. Bonds4

About 2-methyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrimidine-4-carboxamide

2-methyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrimidine-4-carboxamide (PubChem CID 71940521) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-methyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-methyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrimidine-4-carboxamide
PubChem CID71940521
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name2-methyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrimidine-4-carboxamide
SMILESC=CCN(C(=O)c1ccnc(C)n1)c1nc2c(s1)CCCC2
InChIInChI=1S/C16H18N4OS/c1-3-10-20(15(21)13-8-9-17-11(2)18-13)16-19-12-6-4-5-7-14(12)22-16/h3,8-9H,1,4-7,10H2,2H3
InChIKeyYWOZNOKDMBVGLW-UHFFFAOYSA-N
XLogP2.95
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 71601845
[4-[(2-Ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2-methylpyrimidin-4-yl)methanone
CID 53620556
6-(piperidin-1-yl)-N-(4,5,6,7-tetrahydrobenzo[d]thiazol-2-yl)pyrimidine-4-carboxamide
CID 91628642
[2-(4-methylpiperazino)-6,7-dihydro[1,3]thiazolo[5,4-c]pyridin-5(4H)-yl](1-methyl-1H-pyrazol-5-yl)methanone
CID 91903891
N,2,6-trimethyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]pyrimidine-4-carboxamide
CID 95147887
N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-2-isopropylpyrimidine-4-carboxamide
CID 119064448
[3-(1,3-Benzothiazol-2-yl)azetidin-1-yl]-(2-cyclopropylpyrimidin-4-yl)methanone
CID 127486598
(2-Cyclopropylpyrimidin-4-yl)-[4-(5-ethyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 132380042
6-(difluoromethyl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)pyrimidine-4-carboxamide
CID 136564827
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)pyrimidine-2-carboxamide
CID 156008878
N,2,6-trimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]pyrimidine-4-carboxamide
CID 50983998
[2-(4-ethylpiperazin-1-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-(2-methylpyrazol-3-yl)methanone
CID 91913702

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrimidine-4-carboxamide?
The IUPAC name of 2-methyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrimidine-4-carboxamide (CID 71940521) is 2-methyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-methyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-methyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrimidine-4-carboxamide is C=CCN(C(=O)c1ccnc(C)n1)c1nc2c(s1)CCCC2.
What is the InChIKey of 2-methyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrimidine-4-carboxamide?
The InChIKey is YWOZNOKDMBVGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-3-10-20(15(21)13-8-9-17-11(2)18-13)16-19-12-6-4-5-7-14(12)22-16/h3,8-9H,1,4-7,10H2,2H3.
What are the key properties of 2-methyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrimidine-4-carboxamide?
2-methyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrimidine-4-carboxamide has a molecular weight of 314.41 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 71940521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).