N-[1-[2-(1,3-benzoxazol-2-ylamino)ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide

C23H20N6O2S — CID 126842430

IUPACN-[1-[2-(1,3-benzoxazol-2-ylamino)ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide
SMILESCc1cccc(-c2scnc2C(=O)Nc2cnn(CCNc3nc4ccccc4o3)c2)c1
InChIInChI=1S/C23H20N6O2S/c1-15-5-4-6-16(11-15)21-20(25-14-32-21)22(30)27-17-12-26-29(13-17)10-9-24-23-28-18-7-2-3-8-19(18)31-23/h2-8,11-14H,9-10H2,1H3,(H,24,28)(H,27,30)
InChIKeyDTERBSLYZZHJDU-UHFFFAOYSA-N
MW444.52 g/mol
LogP4.82
Rot. Bonds7

About N-[1-[2-(1,3-benzoxazol-2-ylamino)ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide

N-[1-[2-(1,3-benzoxazol-2-ylamino)ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 126842430) has the molecular formula C23H20N6O2S and a molecular weight of 444.52 g/mol. Its IUPAC name is N-[1-[2-(1,3-benzoxazol-2-ylamino)ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(1,3-benzoxazol-2-ylamino)ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide
PubChem CID126842430
Molecular FormulaC23H20N6O2S
Molecular Weight444.52 g/mol
Exact Mass444.14
IUPAC NameN-[1-[2-(1,3-benzoxazol-2-ylamino)ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide
SMILESCc1cccc(-c2scnc2C(=O)Nc2cnn(CCNc3nc4ccccc4o3)c2)c1
InChIInChI=1S/C23H20N6O2S/c1-15-5-4-6-16(11-15)21-20(25-14-32-21)22(30)27-17-12-26-29(13-17)10-9-24-23-28-18-7-2-3-8-19(18)31-23/h2-8,11-14H,9-10H2,1H3,(H,24,28)(H,27,30)
InChIKeyDTERBSLYZZHJDU-UHFFFAOYSA-N
XLogP4.82
TPSA97.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(1,3-benzoxazol-2-ylamino)ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[1-[2-(1,3-benzoxazol-2-ylamino)ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide (CID 126842430) is N-[1-[2-(1,3-benzoxazol-2-ylamino)ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[1-[2-(1,3-benzoxazol-2-ylamino)ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[1-[2-(1,3-benzoxazol-2-ylamino)ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide is Cc1cccc(-c2scnc2C(=O)Nc2cnn(CCNc3nc4ccccc4o3)c2)c1.
What is the InChIKey of N-[1-[2-(1,3-benzoxazol-2-ylamino)ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is DTERBSLYZZHJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2S/c1-15-5-4-6-16(11-15)21-20(25-14-32-21)22(30)27-17-12-26-29(13-17)10-9-24-23-28-18-7-2-3-8-19(18)31-23/h2-8,11-14H,9-10H2,1H3,(H,24,28)(H,27,30).
What are the key properties of N-[1-[2-(1,3-benzoxazol-2-ylamino)ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide?
N-[1-[2-(1,3-benzoxazol-2-ylamino)ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 444.52 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(1,3-benzoxazol-2-ylamino)ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 126842430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).