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N-[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide

C26H29N5O2S — CID 155539507

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide
SMILESCOc1ccc(C(N)c2csc(NC(=O)c3cc(C(C)(C)C)nn3Cc3ccccc3)n2)cc1
InChIInChI=1S/C26H29N5O2S/c1-26(2,3)22-14-21(31(30-22)15-17-8-6-5-7-9-17)24(32)29-25-28-20(16-34-25)23(27)18-10-12-19(33-4)13-11-18/h5-14,16,23H,15,27H2,1-4H3,(H,28,29,32)
InChIKeyWDPXMFMOSZCRTK-UHFFFAOYSA-N
MW475.62 g/mol
LogP4.99
Rot. Bonds7

About N-[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide

N-[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide (PubChem CID 155539507) has the molecular formula C26H29N5O2S and a molecular weight of 475.62 g/mol. Its IUPAC name is N-[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide
PubChem CID155539507
Molecular FormulaC26H29N5O2S
Molecular Weight475.62 g/mol
Exact Mass475.20
IUPAC NameN-[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide
SMILESCOc1ccc(C(N)c2csc(NC(=O)c3cc(C(C)(C)C)nn3Cc3ccccc3)n2)cc1
InChIInChI=1S/C26H29N5O2S/c1-26(2,3)22-14-21(31(30-22)15-17-8-6-5-7-9-17)24(32)29-25-28-20(16-34-25)23(27)18-10-12-19(33-4)13-11-18/h5-14,16,23H,15,27H2,1-4H3,(H,28,29,32)
InChIKeyWDPXMFMOSZCRTK-UHFFFAOYSA-N
XLogP4.99
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide?
The IUPAC name of N-[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide (CID 155539507) is N-[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide.
What is the SMILES notation for N-[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide?
The canonical SMILES for N-[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide is COc1ccc(C(N)c2csc(NC(=O)c3cc(C(C)(C)C)nn3Cc3ccccc3)n2)cc1.
What is the InChIKey of N-[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide?
The InChIKey is WDPXMFMOSZCRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2S/c1-26(2,3)22-14-21(31(30-22)15-17-8-6-5-7-9-17)24(32)29-25-28-20(16-34-25)23(27)18-10-12-19(33-4)13-11-18/h5-14,16,23H,15,27H2,1-4H3,(H,28,29,32).
What are the key properties of N-[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide?
N-[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide has a molecular weight of 475.62 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide is sourced from PubChem (CID 155539507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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