N-(2-amino-5-thiophen-2-ylphenyl)-4-[4-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]oxan-4-yl]benzamide

C30H32N4O2S2 — CID 44602503

IUPACN-(2-amino-5-thiophen-2-ylphenyl)-4-[4-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]oxan-4-yl]benzamide
SMILESNc1ccc(-c2cccs2)cc1NC(=O)c1ccc(C2(c3nc(CN4CCCC4)cs3)CCOCC2)cc1
InChIInChI=1S/C30H32N4O2S2/c31-25-10-7-22(27-4-3-17-37-27)18-26(25)33-28(35)21-5-8-23(9-6-21)30(11-15-36-16-12-30)29-32-24(20-38-29)19-34-13-1-2-14-34/h3-10,17-18,20H,1-2,11-16,19,31H2,(H,33,35)
InChIKeyHJKOZYQOPWGAGE-UHFFFAOYSA-N
MW544.75 g/mol
LogP6.40
Rot. Bonds7

About N-(2-amino-5-thiophen-2-ylphenyl)-4-[4-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]oxan-4-yl]benzamide

N-(2-amino-5-thiophen-2-ylphenyl)-4-[4-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]oxan-4-yl]benzamide (PubChem CID 44602503) has the molecular formula C30H32N4O2S2 and a molecular weight of 544.75 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-4-[4-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]oxan-4-yl]benzamide.

Molecular Properties

Compound NameN-(2-amino-5-thiophen-2-ylphenyl)-4-[4-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]oxan-4-yl]benzamide
PubChem CID44602503
Molecular FormulaC30H32N4O2S2
Molecular Weight544.75 g/mol
Exact Mass544.20
IUPAC NameN-(2-amino-5-thiophen-2-ylphenyl)-4-[4-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]oxan-4-yl]benzamide
SMILESNc1ccc(-c2cccs2)cc1NC(=O)c1ccc(C2(c3nc(CN4CCCC4)cs3)CCOCC2)cc1
InChIInChI=1S/C30H32N4O2S2/c31-25-10-7-22(27-4-3-17-37-27)18-26(25)33-28(35)21-5-8-23(9-6-21)30(11-15-36-16-12-30)29-32-24(20-38-29)19-34-13-1-2-14-34/h3-10,17-18,20H,1-2,11-16,19,31H2,(H,33,35)
InChIKeyHJKOZYQOPWGAGE-UHFFFAOYSA-N
XLogP6.40
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.75
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-4-[4-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]oxan-4-yl]benzamide?
The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-4-[4-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]oxan-4-yl]benzamide (CID 44602503) is N-(2-amino-5-thiophen-2-ylphenyl)-4-[4-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]oxan-4-yl]benzamide.
What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-4-[4-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]oxan-4-yl]benzamide?
The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-4-[4-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]oxan-4-yl]benzamide is Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(C2(c3nc(CN4CCCC4)cs3)CCOCC2)cc1.
What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-4-[4-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]oxan-4-yl]benzamide?
The InChIKey is HJKOZYQOPWGAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O2S2/c31-25-10-7-22(27-4-3-17-37-27)18-26(25)33-28(35)21-5-8-23(9-6-21)30(11-15-36-16-12-30)29-32-24(20-38-29)19-34-13-1-2-14-34/h3-10,17-18,20H,1-2,11-16,19,31H2,(H,33,35).
What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-4-[4-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]oxan-4-yl]benzamide?
N-(2-amino-5-thiophen-2-ylphenyl)-4-[4-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]oxan-4-yl]benzamide has a molecular weight of 544.75 g/mol, XLogP of 6.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-thiophen-2-ylphenyl)-4-[4-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]oxan-4-yl]benzamide is sourced from PubChem (CID 44602503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).