1,3,5-trimethyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrazole-4-carboxamide

C16H22N4OS — CID 129332570

IUPAC1,3,5-trimethyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrazole-4-carboxamide
SMILESCc1nc2c(s1)CCC[C@H]2CNC(=O)c1c(C)nn(C)c1C
InChIInChI=1S/C16H22N4OS/c1-9-14(10(2)20(4)19-9)16(21)17-8-12-6-5-7-13-15(12)18-11(3)22-13/h12H,5-8H2,1-4H3,(H,17,21)/t12-/m0/s1
InChIKeyKZJRAUAEFYSFPH-LBPRGKRZSA-N
MW318.45 g/mol
LogP2.65
Rot. Bonds3

About 1,3,5-trimethyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrazole-4-carboxamide

1,3,5-trimethyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrazole-4-carboxamide (PubChem CID 129332570) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 1,3,5-trimethyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1,3,5-trimethyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrazole-4-carboxamide
PubChem CID129332570
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name1,3,5-trimethyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrazole-4-carboxamide
SMILESCc1nc2c(s1)CCC[C@H]2CNC(=O)c1c(C)nn(C)c1C
InChIInChI=1S/C16H22N4OS/c1-9-14(10(2)20(4)19-9)16(21)17-8-12-6-5-7-13-15(12)18-11(3)22-13/h12H,5-8H2,1-4H3,(H,17,21)/t12-/m0/s1
InChIKeyKZJRAUAEFYSFPH-LBPRGKRZSA-N
XLogP2.65
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 1,3,5-trimethyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrazole-4-carboxamide (CID 129332570) is 1,3,5-trimethyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1,3,5-trimethyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 1,3,5-trimethyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrazole-4-carboxamide is Cc1nc2c(s1)CCC[C@H]2CNC(=O)c1c(C)nn(C)c1C.
What is the InChIKey of 1,3,5-trimethyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrazole-4-carboxamide?
The InChIKey is KZJRAUAEFYSFPH-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-9-14(10(2)20(4)19-9)16(21)17-8-12-6-5-7-13-15(12)18-11(3)22-13/h12H,5-8H2,1-4H3,(H,17,21)/t12-/m0/s1.
What are the key properties of 1,3,5-trimethyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrazole-4-carboxamide?
1,3,5-trimethyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrazole-4-carboxamide has a molecular weight of 318.45 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 129332570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).