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

C17H24N4OS — CID 1455369

IUPAC3-tert-butyl-1-methyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pyrazole-5-carboxamide
SMILESC[C@H]1CCc2nc(NC(=O)c3cc(C(C)(C)C)nn3C)sc2C1
InChIInChI=1S/C17H24N4OS/c1-10-6-7-11-13(8-10)23-16(18-11)19-15(22)12-9-14(17(2,3)4)20-21(12)5/h9-10H,6-8H2,1-5H3,(H,18,19,22)/t10-/m0/s1
InChIKeyZZOIFERGJYHIFJ-JTQLQIEISA-N
MW332.47 g/mol
LogP3.55
Rot. Bonds2

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

3-tert-butyl-1-methyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pyrazole-5-carboxamide (PubChem CID 1455369) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is 3-tert-butyl-1-methyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-1-methyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pyrazole-5-carboxamide
PubChem CID1455369
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name3-tert-butyl-1-methyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pyrazole-5-carboxamide
SMILESC[C@H]1CCc2nc(NC(=O)c3cc(C(C)(C)C)nn3C)sc2C1
InChIInChI=1S/C17H24N4OS/c1-10-6-7-11-13(8-10)23-16(18-11)19-15(22)12-9-14(17(2,3)4)20-21(12)5/h9-10H,6-8H2,1-5H3,(H,18,19,22)/t10-/m0/s1
InChIKeyZZOIFERGJYHIFJ-JTQLQIEISA-N
XLogP3.55
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-methyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-1-methyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pyrazole-5-carboxamide (CID 1455369) is 3-tert-butyl-1-methyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-1-methyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-1-methyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pyrazole-5-carboxamide is C[C@H]1CCc2nc(NC(=O)c3cc(C(C)(C)C)nn3C)sc2C1.
What is the InChIKey of 3-tert-butyl-1-methyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pyrazole-5-carboxamide?
The InChIKey is ZZOIFERGJYHIFJ-JTQLQIEISA-N. The full InChI is InChI=1S/C17H24N4OS/c1-10-6-7-11-13(8-10)23-16(18-11)19-15(22)12-9-14(17(2,3)4)20-21(12)5/h9-10H,6-8H2,1-5H3,(H,18,19,22)/t10-/m0/s1.
What are the key properties of 3-tert-butyl-1-methyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pyrazole-5-carboxamide?
3-tert-butyl-1-methyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pyrazole-5-carboxamide has a molecular weight of 332.47 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-methyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pyrazole-5-carboxamide is sourced from PubChem (CID 1455369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).