N-[5-(diaminomethylidenecarbamoyl)-2-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]thiophene-3-carboxamide

C29H36N6O6S — CID 54770224

IUPACN-[5-(diaminomethylidenecarbamoyl)-2-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]thiophene-3-carboxamide
SMILESCOc1ccc(CN2CCN(CCOc3ccc(C(=O)N=C(N)N)cc3NC(=O)c3ccsc3)CC2)c(OC)c1OC
InChIInChI=1S/C29H36N6O6S/c1-38-24-7-5-20(25(39-2)26(24)40-3)17-35-11-9-34(10-12-35)13-14-41-23-6-4-19(27(36)33-29(30)31)16-22(23)32-28(37)21-8-15-42-18-21/h4-8,15-16,18H,9-14,17H2,1-3H3,(H,32,37)(H4,30,31,33,36)
InChIKeyGDOXGNMBTADPHG-UHFFFAOYSA-N
MW596.71 g/mol
LogP2.64
Rot. Bonds12

About N-[5-(diaminomethylidenecarbamoyl)-2-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]thiophene-3-carboxamide

N-[5-(diaminomethylidenecarbamoyl)-2-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]thiophene-3-carboxamide (PubChem CID 54770224) has the molecular formula C29H36N6O6S and a molecular weight of 596.71 g/mol. Its IUPAC name is N-[5-(diaminomethylidenecarbamoyl)-2-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[5-(diaminomethylidenecarbamoyl)-2-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]thiophene-3-carboxamide
PubChem CID54770224
Molecular FormulaC29H36N6O6S
Molecular Weight596.71 g/mol
Exact Mass596.24
IUPAC NameN-[5-(diaminomethylidenecarbamoyl)-2-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]thiophene-3-carboxamide
SMILESCOc1ccc(CN2CCN(CCOc3ccc(C(=O)N=C(N)N)cc3NC(=O)c3ccsc3)CC2)c(OC)c1OC
InChIInChI=1S/C29H36N6O6S/c1-38-24-7-5-20(25(39-2)26(24)40-3)17-35-11-9-34(10-12-35)13-14-41-23-6-4-19(27(36)33-29(30)31)16-22(23)32-28(37)21-8-15-42-18-21/h4-8,15-16,18H,9-14,17H2,1-3H3,(H,32,37)(H4,30,31,33,36)
InChIKeyGDOXGNMBTADPHG-UHFFFAOYSA-N
XLogP2.64
TPSA153.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.71
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(diaminomethylidenecarbamoyl)-2-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]thiophene-3-carboxamide?
The IUPAC name of N-[5-(diaminomethylidenecarbamoyl)-2-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]thiophene-3-carboxamide (CID 54770224) is N-[5-(diaminomethylidenecarbamoyl)-2-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[5-(diaminomethylidenecarbamoyl)-2-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]thiophene-3-carboxamide?
The canonical SMILES for N-[5-(diaminomethylidenecarbamoyl)-2-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]thiophene-3-carboxamide is COc1ccc(CN2CCN(CCOc3ccc(C(=O)N=C(N)N)cc3NC(=O)c3ccsc3)CC2)c(OC)c1OC.
What is the InChIKey of N-[5-(diaminomethylidenecarbamoyl)-2-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]thiophene-3-carboxamide?
The InChIKey is GDOXGNMBTADPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O6S/c1-38-24-7-5-20(25(39-2)26(24)40-3)17-35-11-9-34(10-12-35)13-14-41-23-6-4-19(27(36)33-29(30)31)16-22(23)32-28(37)21-8-15-42-18-21/h4-8,15-16,18H,9-14,17H2,1-3H3,(H,32,37)(H4,30,31,33,36).
What are the key properties of N-[5-(diaminomethylidenecarbamoyl)-2-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]thiophene-3-carboxamide?
N-[5-(diaminomethylidenecarbamoyl)-2-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]thiophene-3-carboxamide has a molecular weight of 596.71 g/mol, XLogP of 2.64, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(diaminomethylidenecarbamoyl)-2-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]thiophene-3-carboxamide is sourced from PubChem (CID 54770224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).