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

C16H22N4OS — CID 129328717

IUPACN,2,5-trimethyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N(C)C[C@@H]2CCCc3sc(C)nc32)n(C)n1
InChIInChI=1S/C16H22N4OS/c1-10-8-13(20(4)18-10)16(21)19(3)9-12-6-5-7-14-15(12)17-11(2)22-14/h8,12H,5-7,9H2,1-4H3/t12-/m0/s1
InChIKeyCDKDVIRCVSHTKO-LBPRGKRZSA-N
MW318.45 g/mol
LogP2.69
Rot. Bonds3

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

N,2,5-trimethyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrazole-3-carboxamide (PubChem CID 129328717) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is N,2,5-trimethyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN,2,5-trimethyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrazole-3-carboxamide
PubChem CID129328717
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC NameN,2,5-trimethyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N(C)C[C@@H]2CCCc3sc(C)nc32)n(C)n1
InChIInChI=1S/C16H22N4OS/c1-10-8-13(20(4)18-10)16(21)19(3)9-12-6-5-7-14-15(12)17-11(2)22-14/h8,12H,5-7,9H2,1-4H3/t12-/m0/s1
InChIKeyCDKDVIRCVSHTKO-LBPRGKRZSA-N
XLogP2.69
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,2,5-trimethyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrazole-3-carboxamide?
The IUPAC name of N,2,5-trimethyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrazole-3-carboxamide (CID 129328717) is N,2,5-trimethyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N,2,5-trimethyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrazole-3-carboxamide?
The canonical SMILES for N,2,5-trimethyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrazole-3-carboxamide is Cc1cc(C(=O)N(C)C[C@@H]2CCCc3sc(C)nc32)n(C)n1.
What is the InChIKey of N,2,5-trimethyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrazole-3-carboxamide?
The InChIKey is CDKDVIRCVSHTKO-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-10-8-13(20(4)18-10)16(21)19(3)9-12-6-5-7-14-15(12)17-11(2)22-14/h8,12H,5-7,9H2,1-4H3/t12-/m0/s1.
What are the key properties of N,2,5-trimethyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrazole-3-carboxamide?
N,2,5-trimethyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrazole-3-carboxamide has a molecular weight of 318.45 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,2,5-trimethyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 129328717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).