N-[5-[amino(formyl)amino]-2H-thieno[2,3-c]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

C18H21N7O2S — CID 174536044

IUPACN-[5-[amino(formyl)amino]-2H-thieno[2,3-c]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3[nH]nc4sc(N(N)C=O)cc34)cc2)CC1
InChIInChI=1S/C18H21N7O2S/c1-23-6-8-24(9-7-23)13-4-2-12(3-5-13)17(27)20-16-14-10-15(25(19)11-26)28-18(14)22-21-16/h2-5,10-11H,6-9,19H2,1H3,(H2,20,21,22,27)
InChIKeyYTTBYWHFZDVBGK-UHFFFAOYSA-N
MW399.48 g/mol
LogP1.47
Rot. Bonds5

About N-[5-[amino(formyl)amino]-2H-thieno[2,3-c]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

N-[5-[amino(formyl)amino]-2H-thieno[2,3-c]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 174536044) has the molecular formula C18H21N7O2S and a molecular weight of 399.48 g/mol. Its IUPAC name is N-[5-[amino(formyl)amino]-2H-thieno[2,3-c]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[5-[amino(formyl)amino]-2H-thieno[2,3-c]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID174536044
Molecular FormulaC18H21N7O2S
Molecular Weight399.48 g/mol
Exact Mass399.15
IUPAC NameN-[5-[amino(formyl)amino]-2H-thieno[2,3-c]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3[nH]nc4sc(N(N)C=O)cc34)cc2)CC1
InChIInChI=1S/C18H21N7O2S/c1-23-6-8-24(9-7-23)13-4-2-12(3-5-13)17(27)20-16-14-10-15(25(19)11-26)28-18(14)22-21-16/h2-5,10-11H,6-9,19H2,1H3,(H2,20,21,22,27)
InChIKeyYTTBYWHFZDVBGK-UHFFFAOYSA-N
XLogP1.47
TPSA110.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-benzylideneamino]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide
CID 70968487
N-[(2-methylphenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide
CID 67399960
N-[5-[(4-fluoroanilino)-(2-methoxyethyl)carbamoyl]-2H-thieno[2,3-c]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 69370035
N-[(2-fluorophenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide
CID 67398597
(4-chlorophenyl)-cyclobutyl-methyl-[[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carbonyl]amino]azanium
CID 91606286
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
methyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-thieno[3,2-c]pyrazole-5-carboxylate
CID 68825056
3-methyl-N-[5-(4-methylpiperazine-1-carbonyl)-2H-thieno[2,3-c]pyrazol-3-yl]benzamide
CID 67399160
[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl-(pyridin-3-ylmethyl)carbamic acid
CID 70655012
N-[(5-chlorothiophen-2-yl)methyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-indazole-5-carboxamide
CID 122584558
benzyl-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamic acid
CID 70654869
N-benzhydryl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-thieno[3,2-c]pyrazole-5-carboxamide
CID 11846703

Frequently Asked Questions

What is the IUPAC name of N-[5-[amino(formyl)amino]-2H-thieno[2,3-c]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[5-[amino(formyl)amino]-2H-thieno[2,3-c]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (CID 174536044) is N-[5-[amino(formyl)amino]-2H-thieno[2,3-c]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[5-[amino(formyl)amino]-2H-thieno[2,3-c]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[5-[amino(formyl)amino]-2H-thieno[2,3-c]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is CN1CCN(c2ccc(C(=O)Nc3[nH]nc4sc(N(N)C=O)cc34)cc2)CC1.
What is the InChIKey of N-[5-[amino(formyl)amino]-2H-thieno[2,3-c]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is YTTBYWHFZDVBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O2S/c1-23-6-8-24(9-7-23)13-4-2-12(3-5-13)17(27)20-16-14-10-15(25(19)11-26)28-18(14)22-21-16/h2-5,10-11H,6-9,19H2,1H3,(H2,20,21,22,27).
What are the key properties of N-[5-[amino(formyl)amino]-2H-thieno[2,3-c]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
N-[5-[amino(formyl)amino]-2H-thieno[2,3-c]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 399.48 g/mol, XLogP of 1.47, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[amino(formyl)amino]-2H-thieno[2,3-c]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 174536044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).