1-(1,3-benzodioxol-5-yl)-N-[5-(4-pentylbenzoyl)-4-phenyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide

C32H30N2O4S — CID 162675358

IUPAC1-(1,3-benzodioxol-5-yl)-N-[5-(4-pentylbenzoyl)-4-phenyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
SMILESCCCCCc1ccc(C(=O)c2sc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2-c2ccccc2)cc1
InChIInChI=1S/C32H30N2O4S/c1-2-3-5-8-21-11-13-23(14-12-21)28(35)29-27(22-9-6-4-7-10-22)33-31(39-29)34-30(36)32(17-18-32)24-15-16-25-26(19-24)38-20-37-25/h4,6-7,9-16,19H,2-3,5,8,17-18,20H2,1H3,(H,33,34,36)
InChIKeyAXXSNGMVTLVGMK-UHFFFAOYSA-N
MW538.67 g/mol
LogP7.17
Rot. Bonds10

About 1-(1,3-benzodioxol-5-yl)-N-[5-(4-pentylbenzoyl)-4-phenyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[5-(4-pentylbenzoyl)-4-phenyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 162675358) has the molecular formula C32H30N2O4S and a molecular weight of 538.67 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[5-(4-pentylbenzoyl)-4-phenyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[5-(4-pentylbenzoyl)-4-phenyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
PubChem CID162675358
Molecular FormulaC32H30N2O4S
Molecular Weight538.67 g/mol
Exact Mass538.19
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[5-(4-pentylbenzoyl)-4-phenyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
SMILESCCCCCc1ccc(C(=O)c2sc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2-c2ccccc2)cc1
InChIInChI=1S/C32H30N2O4S/c1-2-3-5-8-21-11-13-23(14-12-21)28(35)29-27(22-9-6-4-7-10-22)33-31(39-29)34-30(36)32(17-18-32)24-15-16-25-26(19-24)38-20-37-25/h4,6-7,9-16,19H,2-3,5,8,17-18,20H2,1H3,(H,33,34,36)
InChIKeyAXXSNGMVTLVGMK-UHFFFAOYSA-N
XLogP7.17
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.67
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-(4-pentylbenzoyl)-4-phenyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-(4-pentylbenzoyl)-4-phenyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (CID 162675358) is 1-(1,3-benzodioxol-5-yl)-N-[5-(4-pentylbenzoyl)-4-phenyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[5-(4-pentylbenzoyl)-4-phenyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[5-(4-pentylbenzoyl)-4-phenyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is CCCCCc1ccc(C(=O)c2sc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2-c2ccccc2)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[5-(4-pentylbenzoyl)-4-phenyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
The InChIKey is AXXSNGMVTLVGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O4S/c1-2-3-5-8-21-11-13-23(14-12-21)28(35)29-27(22-9-6-4-7-10-22)33-31(39-29)34-30(36)32(17-18-32)24-15-16-25-26(19-24)38-20-37-25/h4,6-7,9-16,19H,2-3,5,8,17-18,20H2,1H3,(H,33,34,36).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[5-(4-pentylbenzoyl)-4-phenyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-[5-(4-pentylbenzoyl)-4-phenyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 538.67 g/mol, XLogP of 7.17, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[5-(4-pentylbenzoyl)-4-phenyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 162675358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).