3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-(2-phenylpropan-2-yl)-2H-pyrazolo[4,3-d][1,3]thiazole-5-carboxamide

C26H29N7O2S — CID 24810365

IUPAC3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-(2-phenylpropan-2-yl)-2H-pyrazolo[4,3-d][1,3]thiazole-5-carboxamide
SMILESCN1CCN(c2ccc(C(=O)Nc3[nH]nc4sc(C(=O)NC(C)(C)c5ccccc5)nc34)cc2)CC1
InChIInChI=1S/C26H29N7O2S/c1-26(2,18-7-5-4-6-8-18)29-23(35)25-27-20-21(30-31-24(20)36-25)28-22(34)17-9-11-19(12-10-17)33-15-13-32(3)14-16-33/h4-12H,13-16H2,1-3H3,(H,29,35)(H2,28,30,31,34)
InChIKeyPVVPFWMRVBPAMJ-UHFFFAOYSA-N
MW503.63 g/mol
LogP3.69
Rot. Bonds6

About 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-(2-phenylpropan-2-yl)-2H-pyrazolo[4,3-d][1,3]thiazole-5-carboxamide

3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-(2-phenylpropan-2-yl)-2H-pyrazolo[4,3-d][1,3]thiazole-5-carboxamide (PubChem CID 24810365) has the molecular formula C26H29N7O2S and a molecular weight of 503.63 g/mol. Its IUPAC name is 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-(2-phenylpropan-2-yl)-2H-pyrazolo[4,3-d][1,3]thiazole-5-carboxamide.

Molecular Properties

Compound Name3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-(2-phenylpropan-2-yl)-2H-pyrazolo[4,3-d][1,3]thiazole-5-carboxamide
PubChem CID24810365
Molecular FormulaC26H29N7O2S
Molecular Weight503.63 g/mol
Exact Mass503.21
IUPAC Name3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-(2-phenylpropan-2-yl)-2H-pyrazolo[4,3-d][1,3]thiazole-5-carboxamide
SMILESCN1CCN(c2ccc(C(=O)Nc3[nH]nc4sc(C(=O)NC(C)(C)c5ccccc5)nc34)cc2)CC1
InChIInChI=1S/C26H29N7O2S/c1-26(2,18-7-5-4-6-8-18)29-23(35)25-27-20-21(30-31-24(20)36-25)28-22(34)17-9-11-19(12-10-17)33-15-13-32(3)14-16-33/h4-12H,13-16H2,1-3H3,(H,29,35)(H2,28,30,31,34)
InChIKeyPVVPFWMRVBPAMJ-UHFFFAOYSA-N
XLogP3.69
TPSA106.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.63
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-(2-phenylpropan-2-yl)-2H-pyrazolo[4,3-d][1,3]thiazole-5-carboxamide?
The IUPAC name of 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-(2-phenylpropan-2-yl)-2H-pyrazolo[4,3-d][1,3]thiazole-5-carboxamide (CID 24810365) is 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-(2-phenylpropan-2-yl)-2H-pyrazolo[4,3-d][1,3]thiazole-5-carboxamide.
What is the SMILES notation for 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-(2-phenylpropan-2-yl)-2H-pyrazolo[4,3-d][1,3]thiazole-5-carboxamide?
The canonical SMILES for 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-(2-phenylpropan-2-yl)-2H-pyrazolo[4,3-d][1,3]thiazole-5-carboxamide is CN1CCN(c2ccc(C(=O)Nc3[nH]nc4sc(C(=O)NC(C)(C)c5ccccc5)nc34)cc2)CC1.
What is the InChIKey of 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-(2-phenylpropan-2-yl)-2H-pyrazolo[4,3-d][1,3]thiazole-5-carboxamide?
The InChIKey is PVVPFWMRVBPAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O2S/c1-26(2,18-7-5-4-6-8-18)29-23(35)25-27-20-21(30-31-24(20)36-25)28-22(34)17-9-11-19(12-10-17)33-15-13-32(3)14-16-33/h4-12H,13-16H2,1-3H3,(H,29,35)(H2,28,30,31,34).
What are the key properties of 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-(2-phenylpropan-2-yl)-2H-pyrazolo[4,3-d][1,3]thiazole-5-carboxamide?
3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-(2-phenylpropan-2-yl)-2H-pyrazolo[4,3-d][1,3]thiazole-5-carboxamide has a molecular weight of 503.63 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-(2-phenylpropan-2-yl)-2H-pyrazolo[4,3-d][1,3]thiazole-5-carboxamide is sourced from PubChem (CID 24810365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).