3-chloro-N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-2-morpholin-4-ylaniline

C17H20ClN3OS — CID 126767216

IUPAC3-chloro-N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-2-morpholin-4-ylaniline
SMILESClc1cccc(NCc2csc(C3CC3)n2)c1N1CCOCC1
InChIInChI=1S/C17H20ClN3OS/c18-14-2-1-3-15(16(14)21-6-8-22-9-7-21)19-10-13-11-23-17(20-13)12-4-5-12/h1-3,11-12,19H,4-10H2
InChIKeyNTMFCNVMGXQQKZ-UHFFFAOYSA-N
MW349.89 g/mol
LogP4.12
Rot. Bonds5

About 3-chloro-N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-2-morpholin-4-ylaniline

3-chloro-N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-2-morpholin-4-ylaniline (PubChem CID 126767216) has the molecular formula C17H20ClN3OS and a molecular weight of 349.89 g/mol. Its IUPAC name is 3-chloro-N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-2-morpholin-4-ylaniline.

Molecular Properties

Compound Name3-chloro-N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-2-morpholin-4-ylaniline
PubChem CID126767216
Molecular FormulaC17H20ClN3OS
Molecular Weight349.89 g/mol
Exact Mass349.10
IUPAC Name3-chloro-N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-2-morpholin-4-ylaniline
SMILESClc1cccc(NCc2csc(C3CC3)n2)c1N1CCOCC1
InChIInChI=1S/C17H20ClN3OS/c18-14-2-1-3-15(16(14)21-6-8-22-9-7-21)19-10-13-11-23-17(20-13)12-4-5-12/h1-3,11-12,19H,4-10H2
InChIKeyNTMFCNVMGXQQKZ-UHFFFAOYSA-N
XLogP4.12
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.89
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-2-morpholin-4-ylaniline?
The IUPAC name of 3-chloro-N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-2-morpholin-4-ylaniline (CID 126767216) is 3-chloro-N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-2-morpholin-4-ylaniline.
What is the SMILES notation for 3-chloro-N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-2-morpholin-4-ylaniline?
The canonical SMILES for 3-chloro-N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-2-morpholin-4-ylaniline is Clc1cccc(NCc2csc(C3CC3)n2)c1N1CCOCC1.
What is the InChIKey of 3-chloro-N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-2-morpholin-4-ylaniline?
The InChIKey is NTMFCNVMGXQQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3OS/c18-14-2-1-3-15(16(14)21-6-8-22-9-7-21)19-10-13-11-23-17(20-13)12-4-5-12/h1-3,11-12,19H,4-10H2.
What are the key properties of 3-chloro-N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-2-morpholin-4-ylaniline?
3-chloro-N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-2-morpholin-4-ylaniline has a molecular weight of 349.89 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-2-morpholin-4-ylaniline is sourced from PubChem (CID 126767216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).