N-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-1H-pyrazole-5-carboxamide

C24H21N7OS — CID 71464872

IUPACN-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-1H-pyrazole-5-carboxamide
SMILESCc1nc(NC(C)c2cccc(NC(=O)c3ccn[nH]3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C24H21N7OS/c1-14(16-4-3-5-18(10-16)30-24(32)20-8-9-26-31-20)27-23-12-21(28-15(2)29-23)17-6-7-19-22(11-17)33-13-25-19/h3-14H,1-2H3,(H,26,31)(H,30,32)(H,27,28,29)
InChIKeyOYCRBMNGACMULY-UHFFFAOYSA-N
MW455.55 g/mol
LogP5.21
Rot. Bonds6

About N-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-1H-pyrazole-5-carboxamide

N-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-1H-pyrazole-5-carboxamide (PubChem CID 71464872) has the molecular formula C24H21N7OS and a molecular weight of 455.55 g/mol. Its IUPAC name is N-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-1H-pyrazole-5-carboxamide
PubChem CID71464872
Molecular FormulaC24H21N7OS
Molecular Weight455.55 g/mol
Exact Mass455.15
IUPAC NameN-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-1H-pyrazole-5-carboxamide
SMILESCc1nc(NC(C)c2cccc(NC(=O)c3ccn[nH]3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C24H21N7OS/c1-14(16-4-3-5-18(10-16)30-24(32)20-8-9-26-31-20)27-23-12-21(28-15(2)29-23)17-6-7-19-22(11-17)33-13-25-19/h3-14H,1-2H3,(H,26,31)(H,30,32)(H,27,28,29)
InChIKeyOYCRBMNGACMULY-UHFFFAOYSA-N
XLogP5.21
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.55
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-1H-pyrazole-5-carboxamide (CID 71464872) is N-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-1H-pyrazole-5-carboxamide is Cc1nc(NC(C)c2cccc(NC(=O)c3ccn[nH]3)c2)cc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of N-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-1H-pyrazole-5-carboxamide?
The InChIKey is OYCRBMNGACMULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7OS/c1-14(16-4-3-5-18(10-16)30-24(32)20-8-9-26-31-20)27-23-12-21(28-15(2)29-23)17-6-7-19-22(11-17)33-13-25-19/h3-14H,1-2H3,(H,26,31)(H,30,32)(H,27,28,29).
What are the key properties of N-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-1H-pyrazole-5-carboxamide?
N-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-1H-pyrazole-5-carboxamide has a molecular weight of 455.55 g/mol, XLogP of 5.21, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 71464872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).