N-(2-aminophenyl)-4-[4-[4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazol-2-yl]oxan-4-yl]benzamide

C30H31N5O2S — CID 59160865

IUPACN-(2-aminophenyl)-4-[4-[4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazol-2-yl]oxan-4-yl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(C2(c3nc(-c4ccc(N5CCCC5)nc4)cs3)CCOCC2)cc1
InChIInChI=1S/C30H31N5O2S/c31-24-5-1-2-6-25(24)33-28(36)21-7-10-23(11-8-21)30(13-17-37-18-14-30)29-34-26(20-38-29)22-9-12-27(32-19-22)35-15-3-4-16-35/h1-2,5-12,19-20H,3-4,13-18,31H2,(H,33,36)
InChIKeySKQJPALFUYWYPI-UHFFFAOYSA-N
MW525.68 g/mol
LogP5.74
Rot. Bonds6

About N-(2-aminophenyl)-4-[4-[4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazol-2-yl]oxan-4-yl]benzamide

N-(2-aminophenyl)-4-[4-[4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazol-2-yl]oxan-4-yl]benzamide (PubChem CID 59160865) has the molecular formula C30H31N5O2S and a molecular weight of 525.68 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[4-[4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazol-2-yl]oxan-4-yl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[4-[4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazol-2-yl]oxan-4-yl]benzamide
PubChem CID59160865
Molecular FormulaC30H31N5O2S
Molecular Weight525.68 g/mol
Exact Mass525.22
IUPAC NameN-(2-aminophenyl)-4-[4-[4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazol-2-yl]oxan-4-yl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(C2(c3nc(-c4ccc(N5CCCC5)nc4)cs3)CCOCC2)cc1
InChIInChI=1S/C30H31N5O2S/c31-24-5-1-2-6-25(24)33-28(36)21-7-10-23(11-8-21)30(13-17-37-18-14-30)29-34-26(20-38-29)22-9-12-27(32-19-22)35-15-3-4-16-35/h1-2,5-12,19-20H,3-4,13-18,31H2,(H,33,36)
InChIKeySKQJPALFUYWYPI-UHFFFAOYSA-N
XLogP5.74
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.68
LogP ≤ 55.74
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-aminophenyl)-4-[4-[4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazol-2-yl]oxan-4-yl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[4-[4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazol-2-yl]oxan-4-yl]benzamide (CID 59160865) is N-(2-aminophenyl)-4-[4-[4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazol-2-yl]oxan-4-yl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[4-[4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazol-2-yl]oxan-4-yl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[4-[4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazol-2-yl]oxan-4-yl]benzamide is Nc1ccccc1NC(=O)c1ccc(C2(c3nc(-c4ccc(N5CCCC5)nc4)cs3)CCOCC2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[4-[4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazol-2-yl]oxan-4-yl]benzamide?
The InChIKey is SKQJPALFUYWYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O2S/c31-24-5-1-2-6-25(24)33-28(36)21-7-10-23(11-8-21)30(13-17-37-18-14-30)29-34-26(20-38-29)22-9-12-27(32-19-22)35-15-3-4-16-35/h1-2,5-12,19-20H,3-4,13-18,31H2,(H,33,36).
What are the key properties of N-(2-aminophenyl)-4-[4-[4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazol-2-yl]oxan-4-yl]benzamide?
N-(2-aminophenyl)-4-[4-[4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazol-2-yl]oxan-4-yl]benzamide has a molecular weight of 525.68 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[4-[4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazol-2-yl]oxan-4-yl]benzamide is sourced from PubChem (CID 59160865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).