N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-ethylsulfonyl-2-morpholin-4-ylaniline

C16H20ClN3O3S2 — CID 168581890

IUPACN-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-ethylsulfonyl-2-morpholin-4-ylaniline
SMILESCCS(=O)(=O)c1ccc(N2CCOCC2)c(NCc2cnc(Cl)s2)c1
InChIInChI=1S/C16H20ClN3O3S2/c1-2-25(21,22)13-3-4-15(20-5-7-23-8-6-20)14(9-13)18-10-12-11-19-16(17)24-12/h3-4,9,11,18H,2,5-8,10H2,1H3
InChIKeyADIQAKWRBJHDPF-UHFFFAOYSA-N
MW401.94 g/mol
LogP3.04
Rot. Bonds6

About N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-ethylsulfonyl-2-morpholin-4-ylaniline

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-ethylsulfonyl-2-morpholin-4-ylaniline (PubChem CID 168581890) has the molecular formula C16H20ClN3O3S2 and a molecular weight of 401.94 g/mol. Its IUPAC name is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-ethylsulfonyl-2-morpholin-4-ylaniline.

Molecular Properties

Compound NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-ethylsulfonyl-2-morpholin-4-ylaniline
PubChem CID168581890
Molecular FormulaC16H20ClN3O3S2
Molecular Weight401.94 g/mol
Exact Mass401.06
IUPAC NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-ethylsulfonyl-2-morpholin-4-ylaniline
SMILESCCS(=O)(=O)c1ccc(N2CCOCC2)c(NCc2cnc(Cl)s2)c1
InChIInChI=1S/C16H20ClN3O3S2/c1-2-25(21,22)13-3-4-15(20-5-7-23-8-6-20)14(9-13)18-10-12-11-19-16(17)24-12/h3-4,9,11,18H,2,5-8,10H2,1H3
InChIKeyADIQAKWRBJHDPF-UHFFFAOYSA-N
XLogP3.04
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-ethylsulfonyl-2-morpholin-4-ylaniline?
The IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-ethylsulfonyl-2-morpholin-4-ylaniline (CID 168581890) is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-ethylsulfonyl-2-morpholin-4-ylaniline.
What is the SMILES notation for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-ethylsulfonyl-2-morpholin-4-ylaniline?
The canonical SMILES for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-ethylsulfonyl-2-morpholin-4-ylaniline is CCS(=O)(=O)c1ccc(N2CCOCC2)c(NCc2cnc(Cl)s2)c1.
What is the InChIKey of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-ethylsulfonyl-2-morpholin-4-ylaniline?
The InChIKey is ADIQAKWRBJHDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O3S2/c1-2-25(21,22)13-3-4-15(20-5-7-23-8-6-20)14(9-13)18-10-12-11-19-16(17)24-12/h3-4,9,11,18H,2,5-8,10H2,1H3.
What are the key properties of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-ethylsulfonyl-2-morpholin-4-ylaniline?
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-ethylsulfonyl-2-morpholin-4-ylaniline has a molecular weight of 401.94 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-ethylsulfonyl-2-morpholin-4-ylaniline is sourced from PubChem (CID 168581890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).