N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide

C21H22ClN3O2S2 — CID 25495540

IUPACN-[[(2S)-4-benzylmorpholin-2-yl]methyl]-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2cc(Cl)ccc2s1)NC[C@H]1CN(Cc2ccccc2)CCO1
InChIInChI=1S/C21H22ClN3O2S2/c22-16-6-7-19-18(10-16)24-21(29-19)28-14-20(26)23-11-17-13-25(8-9-27-17)12-15-4-2-1-3-5-15/h1-7,10,17H,8-9,11-14H2,(H,23,26)/t17-/m0/s1
InChIKeyCDLCCVOBXDTUFP-KRWDZBQOSA-N
MW448.01 g/mol
LogP4.06
Rot. Bonds7

About N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide

N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide (PubChem CID 25495540) has the molecular formula C21H22ClN3O2S2 and a molecular weight of 448.01 g/mol. Its IUPAC name is N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[[(2S)-4-benzylmorpholin-2-yl]methyl]-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
PubChem CID25495540
Molecular FormulaC21H22ClN3O2S2
Molecular Weight448.01 g/mol
Exact Mass447.08
IUPAC NameN-[[(2S)-4-benzylmorpholin-2-yl]methyl]-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2cc(Cl)ccc2s1)NC[C@H]1CN(Cc2ccccc2)CCO1
InChIInChI=1S/C21H22ClN3O2S2/c22-16-6-7-19-18(10-16)24-21(29-19)28-14-20(26)23-11-17-13-25(8-9-27-17)12-15-4-2-1-3-5-15/h1-7,10,17H,8-9,11-14H2,(H,23,26)/t17-/m0/s1
InChIKeyCDLCCVOBXDTUFP-KRWDZBQOSA-N
XLogP4.06
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.01
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide
CID 67170691
2-[[5-[2-[(4-benzylmorpholin-2-yl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 24576237
2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-5-methyl-1,3-thiazole-4-carboxylic acid
CID 57450139
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[(4-benzylmorpholin-2-yl)methyl]acetamide
CID 43011478
N-[(4-benzylmorpholin-2-yl)methyl]-2-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 24558747
2-[2-[2-[[4-[(4-chlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 67169927
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[[(2S)-4-benzylmorpholin-2-yl]methyl]acetamide
CID 8006468
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-[(4-benzylmorpholin-2-yl)methyl]acetamide
CID 24578468
N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-ylsulfanyl)acetamide
CID 67169253
2-[2-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxylic acid
CID 59009203
3-[2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid
CID 67168971
2-[[4-[3-[(3S)-3-aminooxiran-2-yl]-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]sulfanyl]-N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide
CID 147222641

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide (CID 25495540) is N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide is O=C(CSc1nc2cc(Cl)ccc2s1)NC[C@H]1CN(Cc2ccccc2)CCO1.
What is the InChIKey of N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
The InChIKey is CDLCCVOBXDTUFP-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22ClN3O2S2/c22-16-6-7-19-18(10-16)24-21(29-19)28-14-20(26)23-11-17-13-25(8-9-27-17)12-15-4-2-1-3-5-15/h1-7,10,17H,8-9,11-14H2,(H,23,26)/t17-/m0/s1.
What are the key properties of N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide has a molecular weight of 448.01 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 25495540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).