1,3-dimethyl-4-[methyl-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]-2,6-dioxopyrimidine-5-carbonitrile

C16H19N5O2S — CID 95316362

IUPAC1,3-dimethyl-4-[methyl-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]-2,6-dioxopyrimidine-5-carbonitrile
SMILESCc1nc2c(s1)[C@@H](N(C)c1c(C#N)c(=O)n(C)c(=O)n1C)CCC2
InChIInChI=1S/C16H19N5O2S/c1-9-18-11-6-5-7-12(13(11)24-9)19(2)14-10(8-17)15(22)21(4)16(23)20(14)3/h12H,5-7H2,1-4H3/t12-/m0/s1
InChIKeyZCHSSLSCPRULSD-LBPRGKRZSA-N
MW345.43 g/mol
LogP1.23
Rot. Bonds2

About 1,3-dimethyl-4-[methyl-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]-2,6-dioxopyrimidine-5-carbonitrile

1,3-dimethyl-4-[methyl-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 95316362) has the molecular formula C16H19N5O2S and a molecular weight of 345.43 g/mol. Its IUPAC name is 1,3-dimethyl-4-[methyl-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-4-[methyl-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID95316362
Molecular FormulaC16H19N5O2S
Molecular Weight345.43 g/mol
Exact Mass345.13
IUPAC Name1,3-dimethyl-4-[methyl-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]-2,6-dioxopyrimidine-5-carbonitrile
SMILESCc1nc2c(s1)[C@@H](N(C)c1c(C#N)c(=O)n(C)c(=O)n1C)CCC2
InChIInChI=1S/C16H19N5O2S/c1-9-18-11-6-5-7-12(13(11)24-9)19(2)14-10(8-17)15(22)21(4)16(23)20(14)3/h12H,5-7H2,1-4H3/t12-/m0/s1
InChIKeyZCHSSLSCPRULSD-LBPRGKRZSA-N
XLogP1.23
TPSA83.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-[methyl-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1,3-dimethyl-4-[methyl-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]-2,6-dioxopyrimidine-5-carbonitrile (CID 95316362) is 1,3-dimethyl-4-[methyl-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-4-[methyl-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1,3-dimethyl-4-[methyl-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]-2,6-dioxopyrimidine-5-carbonitrile is Cc1nc2c(s1)[C@@H](N(C)c1c(C#N)c(=O)n(C)c(=O)n1C)CCC2.
What is the InChIKey of 1,3-dimethyl-4-[methyl-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is ZCHSSLSCPRULSD-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19N5O2S/c1-9-18-11-6-5-7-12(13(11)24-9)19(2)14-10(8-17)15(22)21(4)16(23)20(14)3/h12H,5-7H2,1-4H3/t12-/m0/s1.
What are the key properties of 1,3-dimethyl-4-[methyl-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]-2,6-dioxopyrimidine-5-carbonitrile?
1,3-dimethyl-4-[methyl-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 345.43 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-[methyl-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 95316362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).