N-[5-[[(2E,3Z)-2-[3-(dimethylamino)-2-methylpropylidene]hexa-3,5-dienyl]carbamoyl]-2-[4-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]piperazin-1-yl]phenyl]-5-methylfuran-2-carboxamide

C36H49N5O3 — CID 130372932

IUPACN-[5-[[(2E,3Z)-2-[3-(dimethylamino)-2-methylpropylidene]hexa-3,5-dienyl]carbamoyl]-2-[4-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]piperazin-1-yl]phenyl]-5-methylfuran-2-carboxamide
SMILESC=C/C=C\C(=C/C(C)CN(C)C)CNC(=O)c1ccc(N2CCN(/C(C)=C(C)/C=C\C)CC2)c(NC(=O)c2ccc(C)o2)c1
InChIInChI=1S/C36H49N5O3/c1-9-11-13-30(22-26(3)25-39(7)8)24-37-35(42)31-15-16-33(32(23-31)38-36(43)34-17-14-28(5)44-34)41-20-18-40(19-21-41)29(6)27(4)12-10-2/h9-17,22-23,26H,1,18-21,24-25H2,2-8H3,(H,37,42)(H,38,43)/b12-10-,13-11-,29-27+,30-22+
InChIKeyNUBHVKYYSXOMOW-FQPUSGCESA-N
MW599.82 g/mol
LogP6.43
Rot. Bonds13

About N-[5-[[(2E,3Z)-2-[3-(dimethylamino)-2-methylpropylidene]hexa-3,5-dienyl]carbamoyl]-2-[4-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]piperazin-1-yl]phenyl]-5-methylfuran-2-carboxamide

N-[5-[[(2E,3Z)-2-[3-(dimethylamino)-2-methylpropylidene]hexa-3,5-dienyl]carbamoyl]-2-[4-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]piperazin-1-yl]phenyl]-5-methylfuran-2-carboxamide (PubChem CID 130372932) has the molecular formula C36H49N5O3 and a molecular weight of 599.82 g/mol. Its IUPAC name is N-[5-[[(2E,3Z)-2-[3-(dimethylamino)-2-methylpropylidene]hexa-3,5-dienyl]carbamoyl]-2-[4-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]piperazin-1-yl]phenyl]-5-methylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[5-[[(2E,3Z)-2-[3-(dimethylamino)-2-methylpropylidene]hexa-3,5-dienyl]carbamoyl]-2-[4-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]piperazin-1-yl]phenyl]-5-methylfuran-2-carboxamide
PubChem CID130372932
Molecular FormulaC36H49N5O3
Molecular Weight599.82 g/mol
Exact Mass599.38
IUPAC NameN-[5-[[(2E,3Z)-2-[3-(dimethylamino)-2-methylpropylidene]hexa-3,5-dienyl]carbamoyl]-2-[4-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]piperazin-1-yl]phenyl]-5-methylfuran-2-carboxamide
SMILESC=C/C=C\C(=C/C(C)CN(C)C)CNC(=O)c1ccc(N2CCN(/C(C)=C(C)/C=C\C)CC2)c(NC(=O)c2ccc(C)o2)c1
InChIInChI=1S/C36H49N5O3/c1-9-11-13-30(22-26(3)25-39(7)8)24-37-35(42)31-15-16-33(32(23-31)38-36(43)34-17-14-28(5)44-34)41-20-18-40(19-21-41)29(6)27(4)12-10-2/h9-17,22-23,26H,1,18-21,24-25H2,2-8H3,(H,37,42)(H,38,43)/b12-10-,13-11-,29-27+,30-22+
InChIKeyNUBHVKYYSXOMOW-FQPUSGCESA-N
XLogP6.43
TPSA81.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.82
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[5-[[(2E,3Z)-2-[3-(dimethylamino)-2-methylpropylidene]hexa-3,5-dienyl]carbamoyl]-2-[4-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]piperazin-1-yl]phenyl]-5-methylfuran-2-carboxamide with MolForge

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Related Compounds

tert-butyl N-[6-[[3-[(5-methylfuran-2-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]hexyl]carbamate
CID 71236149
N-[5-(2-cyclopropylacetyl)-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-5-methylfuran-2-carboxamide
CID 123453577
5-methyl-N-[2-[4-(5-methylpyrimidin-4-yl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide
CID 71234302
N-[2-[4-(furan-3-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-5-methylfuran-2-carboxamide
CID 129032643
5-bromo-N-[5-[3-(2,5-dihydroxypyrrol-1-yl)propylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 123310777
N-[(3E)-3-methylpenta-1,3-dien-2-yl]-2-[4-[(3E,5Z)-octa-3,5,7-trien-3-yl]piperazin-1-yl]-5-prop-1-en-2-ylaniline
CID 144514368
N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(prop-2-enylcarbamoylamino)propylcarbamoyl]phenyl]furan-2-carboxamide
CID 71488103
tert-butyl N-[3-[[3-[(5-ethylfuran-2-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]propyl]carbamate
CID 71226617
methyl 4-(4-acetylpiperazin-1-yl)-3-[[2-(4-ethylphenoxy)acetyl]amino]benzoate
CID 3163535
N-[5-[(3-methoxyphenyl)methylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 71233971
4-bromo-3-[(5-methylfuran-2-carbonyl)amino]benzoic acid
CID 107812493
5-methoxy-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide
CID 71234024

Frequently Asked Questions

What is the IUPAC name of N-[5-[[(2E,3Z)-2-[3-(dimethylamino)-2-methylpropylidene]hexa-3,5-dienyl]carbamoyl]-2-[4-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]piperazin-1-yl]phenyl]-5-methylfuran-2-carboxamide?
The IUPAC name of N-[5-[[(2E,3Z)-2-[3-(dimethylamino)-2-methylpropylidene]hexa-3,5-dienyl]carbamoyl]-2-[4-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]piperazin-1-yl]phenyl]-5-methylfuran-2-carboxamide (CID 130372932) is N-[5-[[(2E,3Z)-2-[3-(dimethylamino)-2-methylpropylidene]hexa-3,5-dienyl]carbamoyl]-2-[4-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]piperazin-1-yl]phenyl]-5-methylfuran-2-carboxamide.
What is the SMILES notation for N-[5-[[(2E,3Z)-2-[3-(dimethylamino)-2-methylpropylidene]hexa-3,5-dienyl]carbamoyl]-2-[4-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]piperazin-1-yl]phenyl]-5-methylfuran-2-carboxamide?
The canonical SMILES for N-[5-[[(2E,3Z)-2-[3-(dimethylamino)-2-methylpropylidene]hexa-3,5-dienyl]carbamoyl]-2-[4-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]piperazin-1-yl]phenyl]-5-methylfuran-2-carboxamide is C=C/C=C\C(=C/C(C)CN(C)C)CNC(=O)c1ccc(N2CCN(/C(C)=C(C)/C=C\C)CC2)c(NC(=O)c2ccc(C)o2)c1.
What is the InChIKey of N-[5-[[(2E,3Z)-2-[3-(dimethylamino)-2-methylpropylidene]hexa-3,5-dienyl]carbamoyl]-2-[4-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]piperazin-1-yl]phenyl]-5-methylfuran-2-carboxamide?
The InChIKey is NUBHVKYYSXOMOW-FQPUSGCESA-N. The full InChI is InChI=1S/C36H49N5O3/c1-9-11-13-30(22-26(3)25-39(7)8)24-37-35(42)31-15-16-33(32(23-31)38-36(43)34-17-14-28(5)44-34)41-20-18-40(19-21-41)29(6)27(4)12-10-2/h9-17,22-23,26H,1,18-21,24-25H2,2-8H3,(H,37,42)(H,38,43)/b12-10-,13-11-,29-27+,30-22+.
What are the key properties of N-[5-[[(2E,3Z)-2-[3-(dimethylamino)-2-methylpropylidene]hexa-3,5-dienyl]carbamoyl]-2-[4-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]piperazin-1-yl]phenyl]-5-methylfuran-2-carboxamide?
N-[5-[[(2E,3Z)-2-[3-(dimethylamino)-2-methylpropylidene]hexa-3,5-dienyl]carbamoyl]-2-[4-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]piperazin-1-yl]phenyl]-5-methylfuran-2-carboxamide has a molecular weight of 599.82 g/mol, XLogP of 6.43, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(2E,3Z)-2-[3-(dimethylamino)-2-methylpropylidene]hexa-3,5-dienyl]carbamoyl]-2-[4-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]piperazin-1-yl]phenyl]-5-methylfuran-2-carboxamide is sourced from PubChem (CID 130372932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).