N-[[1-[[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-4-fluoro-N-propylbenzamide

C32H36FN5O3S — CID 4040977

IUPACN-[[1-[[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-4-fluoro-N-propylbenzamide
SMILESCCCN(Cc1cccn1Cc1nc(C(=O)N2CCN(c3ccccc3OCC)CC2)cs1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C32H36FN5O3S/c1-3-15-38(31(39)24-11-13-25(33)14-12-24)21-26-8-7-16-37(26)22-30-34-27(23-42-30)32(40)36-19-17-35(18-20-36)28-9-5-6-10-29(28)41-4-2/h5-14,16,23H,3-4,15,17-22H2,1-2H3
InChIKeyDPSDLHUKAPLYBF-UHFFFAOYSA-N
MW589.74 g/mol
LogP5.55
Rot. Bonds11

About N-[[1-[[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-4-fluoro-N-propylbenzamide

N-[[1-[[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-4-fluoro-N-propylbenzamide (PubChem CID 4040977) has the molecular formula C32H36FN5O3S and a molecular weight of 589.74 g/mol. Its IUPAC name is N-[[1-[[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-4-fluoro-N-propylbenzamide.

Molecular Properties

Compound NameN-[[1-[[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-4-fluoro-N-propylbenzamide
PubChem CID4040977
Molecular FormulaC32H36FN5O3S
Molecular Weight589.74 g/mol
Exact Mass589.25
IUPAC NameN-[[1-[[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-4-fluoro-N-propylbenzamide
SMILESCCCN(Cc1cccn1Cc1nc(C(=O)N2CCN(c3ccccc3OCC)CC2)cs1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C32H36FN5O3S/c1-3-15-38(31(39)24-11-13-25(33)14-12-24)21-26-8-7-16-37(26)22-30-34-27(23-42-30)32(40)36-19-17-35(18-20-36)28-9-5-6-10-29(28)41-4-2/h5-14,16,23H,3-4,15,17-22H2,1-2H3
InChIKeyDPSDLHUKAPLYBF-UHFFFAOYSA-N
XLogP5.55
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.74
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3S)-1-[3-(4-acetylphenoxy)propyl]pyrrolidin-3-yl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 44334037
2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-methyl-N-pyridin-4-ylacetamide
CID 166630923
N-(4-(4-(2-Methoxyphenyl)piperazin-1-yl)butyl)-4-(thiazol-4-yl)benzamide
CID 91885413
US9896452, Example 79
CID 89739407
5-(2-Ethoxy-6-fluorophenyl)-3-methyl-1-((2-(4-methylthiazol-2-yl)pyridin-4-yl)methyl)pyrrolidin-2-one
CID 69081839
US9546152, example 41
CID 74222667
(2-Methyl-5-phenyl-1,3-thiazol-4-yl)-[2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90412573
[5-(2-Fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90412899
US9611277, Example 5
CID 117637427
US11660293, Example 63
CID 137526450
US11660293, Example 96
CID 137535433
US11660293, Example 123
CID 137535546

Frequently Asked Questions

What is the IUPAC name of N-[[1-[[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-4-fluoro-N-propylbenzamide?
The IUPAC name of N-[[1-[[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-4-fluoro-N-propylbenzamide (CID 4040977) is N-[[1-[[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-4-fluoro-N-propylbenzamide.
What is the SMILES notation for N-[[1-[[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-4-fluoro-N-propylbenzamide?
The canonical SMILES for N-[[1-[[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-4-fluoro-N-propylbenzamide is CCCN(Cc1cccn1Cc1nc(C(=O)N2CCN(c3ccccc3OCC)CC2)cs1)C(=O)c1ccc(F)cc1.
What is the InChIKey of N-[[1-[[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-4-fluoro-N-propylbenzamide?
The InChIKey is DPSDLHUKAPLYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN5O3S/c1-3-15-38(31(39)24-11-13-25(33)14-12-24)21-26-8-7-16-37(26)22-30-34-27(23-42-30)32(40)36-19-17-35(18-20-36)28-9-5-6-10-29(28)41-4-2/h5-14,16,23H,3-4,15,17-22H2,1-2H3.
What are the key properties of N-[[1-[[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-4-fluoro-N-propylbenzamide?
N-[[1-[[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-4-fluoro-N-propylbenzamide has a molecular weight of 589.74 g/mol, XLogP of 5.55, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-4-fluoro-N-propylbenzamide is sourced from PubChem (CID 4040977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).