5-[(6-methoxy-1,3-benzothiazol-2-yl)methylamino]-N,N-dimethyl-1H-pyrazole-4-carboxamide

C15H17N5O2S — CID 138020919

IUPAC5-[(6-methoxy-1,3-benzothiazol-2-yl)methylamino]-N,N-dimethyl-1H-pyrazole-4-carboxamide
SMILESCOc1ccc2nc(CNc3[nH]ncc3C(=O)N(C)C)sc2c1
InChIInChI=1S/C15H17N5O2S/c1-20(2)15(21)10-7-17-19-14(10)16-8-13-18-11-5-4-9(22-3)6-12(11)23-13/h4-7H,8H2,1-3H3,(H2,16,17,19)
InChIKeyWMKSJLCBSSWOMS-UHFFFAOYSA-N
MW331.40 g/mol
LogP2.34
Rot. Bonds5

About 5-[(6-methoxy-1,3-benzothiazol-2-yl)methylamino]-N,N-dimethyl-1H-pyrazole-4-carboxamide

5-[(6-methoxy-1,3-benzothiazol-2-yl)methylamino]-N,N-dimethyl-1H-pyrazole-4-carboxamide (PubChem CID 138020919) has the molecular formula C15H17N5O2S and a molecular weight of 331.40 g/mol. Its IUPAC name is 5-[(6-methoxy-1,3-benzothiazol-2-yl)methylamino]-N,N-dimethyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[(6-methoxy-1,3-benzothiazol-2-yl)methylamino]-N,N-dimethyl-1H-pyrazole-4-carboxamide
PubChem CID138020919
Molecular FormulaC15H17N5O2S
Molecular Weight331.40 g/mol
Exact Mass331.11
IUPAC Name5-[(6-methoxy-1,3-benzothiazol-2-yl)methylamino]-N,N-dimethyl-1H-pyrazole-4-carboxamide
SMILESCOc1ccc2nc(CNc3[nH]ncc3C(=O)N(C)C)sc2c1
InChIInChI=1S/C15H17N5O2S/c1-20(2)15(21)10-7-17-19-14(10)16-8-13-18-11-5-4-9(22-3)6-12(11)23-13/h4-7H,8H2,1-3H3,(H2,16,17,19)
InChIKeyWMKSJLCBSSWOMS-UHFFFAOYSA-N
XLogP2.34
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-methoxy-1,3-benzothiazol-2-yl)methylamino]-N,N-dimethyl-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[(6-methoxy-1,3-benzothiazol-2-yl)methylamino]-N,N-dimethyl-1H-pyrazole-4-carboxamide (CID 138020919) is 5-[(6-methoxy-1,3-benzothiazol-2-yl)methylamino]-N,N-dimethyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[(6-methoxy-1,3-benzothiazol-2-yl)methylamino]-N,N-dimethyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[(6-methoxy-1,3-benzothiazol-2-yl)methylamino]-N,N-dimethyl-1H-pyrazole-4-carboxamide is COc1ccc2nc(CNc3[nH]ncc3C(=O)N(C)C)sc2c1.
What is the InChIKey of 5-[(6-methoxy-1,3-benzothiazol-2-yl)methylamino]-N,N-dimethyl-1H-pyrazole-4-carboxamide?
The InChIKey is WMKSJLCBSSWOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2S/c1-20(2)15(21)10-7-17-19-14(10)16-8-13-18-11-5-4-9(22-3)6-12(11)23-13/h4-7H,8H2,1-3H3,(H2,16,17,19).
What are the key properties of 5-[(6-methoxy-1,3-benzothiazol-2-yl)methylamino]-N,N-dimethyl-1H-pyrazole-4-carboxamide?
5-[(6-methoxy-1,3-benzothiazol-2-yl)methylamino]-N,N-dimethyl-1H-pyrazole-4-carboxamide has a molecular weight of 331.40 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-methoxy-1,3-benzothiazol-2-yl)methylamino]-N,N-dimethyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 138020919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).