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

C30H38N6O6S — CID 54770223

IUPACN-[5-(diaminomethylidenecarbamoyl)-2-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-3-methylthiophene-2-carboxamide
SMILESCOc1ccc(CN2CCN(CCOc3ccc(C(=O)N=C(N)N)cc3NC(=O)c3sccc3C)CC2)c(OC)c1OC
InChIInChI=1S/C30H38N6O6S/c1-19-9-16-43-27(19)29(38)33-22-17-20(28(37)34-30(31)32)5-7-23(22)42-15-14-35-10-12-36(13-11-35)18-21-6-8-24(39-2)26(41-4)25(21)40-3/h5-9,16-17H,10-15,18H2,1-4H3,(H,33,38)(H4,31,32,34,37)
InChIKeyPKBMYKOFRVDWAP-UHFFFAOYSA-N
MW610.74 g/mol
LogP2.94
Rot. Bonds12

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

N-[5-(diaminomethylidenecarbamoyl)-2-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-3-methylthiophene-2-carboxamide (PubChem CID 54770223) has the molecular formula C30H38N6O6S and a molecular weight of 610.74 g/mol. Its IUPAC name is N-[5-(diaminomethylidenecarbamoyl)-2-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-(diaminomethylidenecarbamoyl)-2-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-3-methylthiophene-2-carboxamide
PubChem CID54770223
Molecular FormulaC30H38N6O6S
Molecular Weight610.74 g/mol
Exact Mass610.26
IUPAC NameN-[5-(diaminomethylidenecarbamoyl)-2-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-3-methylthiophene-2-carboxamide
SMILESCOc1ccc(CN2CCN(CCOc3ccc(C(=O)N=C(N)N)cc3NC(=O)c3sccc3C)CC2)c(OC)c1OC
InChIInChI=1S/C30H38N6O6S/c1-19-9-16-43-27(19)29(38)33-22-17-20(28(37)34-30(31)32)5-7-23(22)42-15-14-35-10-12-36(13-11-35)18-21-6-8-24(39-2)26(41-4)25(21)40-3/h5-9,16-17H,10-15,18H2,1-4H3,(H,33,38)(H4,31,32,34,37)
InChIKeyPKBMYKOFRVDWAP-UHFFFAOYSA-N
XLogP2.94
TPSA153.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.74
LogP ≤ 52.94
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]-3-methylthiophene-2-carboxamide?
The IUPAC name of N-[5-(diaminomethylidenecarbamoyl)-2-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-3-methylthiophene-2-carboxamide (CID 54770223) is N-[5-(diaminomethylidenecarbamoyl)-2-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-3-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[5-(diaminomethylidenecarbamoyl)-2-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-3-methylthiophene-2-carboxamide?
The canonical SMILES for N-[5-(diaminomethylidenecarbamoyl)-2-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-3-methylthiophene-2-carboxamide is COc1ccc(CN2CCN(CCOc3ccc(C(=O)N=C(N)N)cc3NC(=O)c3sccc3C)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]-3-methylthiophene-2-carboxamide?
The InChIKey is PKBMYKOFRVDWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O6S/c1-19-9-16-43-27(19)29(38)33-22-17-20(28(37)34-30(31)32)5-7-23(22)42-15-14-35-10-12-36(13-11-35)18-21-6-8-24(39-2)26(41-4)25(21)40-3/h5-9,16-17H,10-15,18H2,1-4H3,(H,33,38)(H4,31,32,34,37).
What are the key properties of N-[5-(diaminomethylidenecarbamoyl)-2-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-3-methylthiophene-2-carboxamide?
N-[5-(diaminomethylidenecarbamoyl)-2-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-3-methylthiophene-2-carboxamide has a molecular weight of 610.74 g/mol, XLogP of 2.94, 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]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 54770223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).