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

C31H40N6O6S — CID 54770666

IUPACN-[5-(diaminomethylidenecarbamoyl)-2-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]phenyl]-3-methylthiophene-2-carboxamide
SMILESCOc1ccc(CN2CCN(CCCOc3ccc(C(=O)N=C(N)N)cc3NC(=O)c3sccc3C)CC2)c(OC)c1OC
InChIInChI=1S/C31H40N6O6S/c1-20-10-17-44-28(20)30(39)34-23-18-21(29(38)35-31(32)33)6-8-24(23)43-16-5-11-36-12-14-37(15-13-36)19-22-7-9-25(40-2)27(42-4)26(22)41-3/h6-10,17-18H,5,11-16,19H2,1-4H3,(H,34,39)(H4,32,33,35,38)
InChIKeyBXRRBFIFVZRKCB-UHFFFAOYSA-N
MW624.76 g/mol
LogP3.33
Rot. Bonds13

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

N-[5-(diaminomethylidenecarbamoyl)-2-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]phenyl]-3-methylthiophene-2-carboxamide (PubChem CID 54770666) has the molecular formula C31H40N6O6S and a molecular weight of 624.76 g/mol. Its IUPAC name is N-[5-(diaminomethylidenecarbamoyl)-2-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]phenyl]-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-(diaminomethylidenecarbamoyl)-2-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]phenyl]-3-methylthiophene-2-carboxamide
PubChem CID54770666
Molecular FormulaC31H40N6O6S
Molecular Weight624.76 g/mol
Exact Mass624.27
IUPAC NameN-[5-(diaminomethylidenecarbamoyl)-2-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]phenyl]-3-methylthiophene-2-carboxamide
SMILESCOc1ccc(CN2CCN(CCCOc3ccc(C(=O)N=C(N)N)cc3NC(=O)c3sccc3C)CC2)c(OC)c1OC
InChIInChI=1S/C31H40N6O6S/c1-20-10-17-44-28(20)30(39)34-23-18-21(29(38)35-31(32)33)6-8-24(23)43-16-5-11-36-12-14-37(15-13-36)19-22-7-9-25(40-2)27(42-4)26(22)41-3/h6-10,17-18H,5,11-16,19H2,1-4H3,(H,34,39)(H4,32,33,35,38)
InChIKeyBXRRBFIFVZRKCB-UHFFFAOYSA-N
XLogP3.33
TPSA153.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.76
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]phenyl]-3-methylthiophene-2-carboxamide?
The IUPAC name of N-[5-(diaminomethylidenecarbamoyl)-2-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]phenyl]-3-methylthiophene-2-carboxamide (CID 54770666) is N-[5-(diaminomethylidenecarbamoyl)-2-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]phenyl]-3-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[5-(diaminomethylidenecarbamoyl)-2-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]phenyl]-3-methylthiophene-2-carboxamide?
The canonical SMILES for N-[5-(diaminomethylidenecarbamoyl)-2-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]phenyl]-3-methylthiophene-2-carboxamide is COc1ccc(CN2CCN(CCCOc3ccc(C(=O)N=C(N)N)cc3NC(=O)c3sccc3C)CC2)c(OC)c1OC.
What is the InChIKey of N-[5-(diaminomethylidenecarbamoyl)-2-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]phenyl]-3-methylthiophene-2-carboxamide?
The InChIKey is BXRRBFIFVZRKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O6S/c1-20-10-17-44-28(20)30(39)34-23-18-21(29(38)35-31(32)33)6-8-24(23)43-16-5-11-36-12-14-37(15-13-36)19-22-7-9-25(40-2)27(42-4)26(22)41-3/h6-10,17-18H,5,11-16,19H2,1-4H3,(H,34,39)(H4,32,33,35,38).
What are the key properties of N-[5-(diaminomethylidenecarbamoyl)-2-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]phenyl]-3-methylthiophene-2-carboxamide?
N-[5-(diaminomethylidenecarbamoyl)-2-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]phenyl]-3-methylthiophene-2-carboxamide has a molecular weight of 624.76 g/mol, XLogP of 3.33, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(diaminomethylidenecarbamoyl)-2-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]phenyl]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 54770666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).