2-[[5-[2-[(4-benzylmorpholin-2-yl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide

C21H29N5O3S3 — CID 24576237

IUPAC2-[[5-[2-[(4-benzylmorpholin-2-yl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1nnc(SCC(=O)NCC2CN(Cc3ccccc3)CCO2)s1
InChIInChI=1S/C21H29N5O3S3/c1-2-8-22-18(27)14-30-20-24-25-21(32-20)31-15-19(28)23-11-17-13-26(9-10-29-17)12-16-6-4-3-5-7-16/h3-7,17H,2,8-15H2,1H3,(H,22,27)(H,23,28)
InChIKeyJEWYHKSJCWQECB-UHFFFAOYSA-N
MW495.70 g/mol
LogP2.27
Rot. Bonds12

About 2-[[5-[2-[(4-benzylmorpholin-2-yl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide

2-[[5-[2-[(4-benzylmorpholin-2-yl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide (PubChem CID 24576237) has the molecular formula C21H29N5O3S3 and a molecular weight of 495.70 g/mol. Its IUPAC name is 2-[[5-[2-[(4-benzylmorpholin-2-yl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide.

Molecular Properties

Compound Name2-[[5-[2-[(4-benzylmorpholin-2-yl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
PubChem CID24576237
Molecular FormulaC21H29N5O3S3
Molecular Weight495.70 g/mol
Exact Mass495.14
IUPAC Name2-[[5-[2-[(4-benzylmorpholin-2-yl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1nnc(SCC(=O)NCC2CN(Cc3ccccc3)CCO2)s1
InChIInChI=1S/C21H29N5O3S3/c1-2-8-22-18(27)14-30-20-24-25-21(32-20)31-15-19(28)23-11-17-13-26(9-10-29-17)12-16-6-4-3-5-7-16/h3-7,17H,2,8-15H2,1H3,(H,22,27)(H,23,28)
InChIKeyJEWYHKSJCWQECB-UHFFFAOYSA-N
XLogP2.27
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.70
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[5-[2-[(4-benzylmorpholin-2-yl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide with MolForge

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Related Compounds

N-[(4-benzylmorpholin-2-yl)methyl]-2-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 24558747
N-[(4-benzylmorpholin-2-yl)methyl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24576229
N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 25495540
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
(4-benzylmorpholin-2-yl)methylcarbamic acid
CID 21104645
N-[(4-benzylmorpholin-2-yl)methyl]-3-methylbutanamide
CID 134057519
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-anilino-N-[(4-benzylmorpholin-2-yl)methyl]acetamide;dihydrochloride
CID 119829861
CID 59866910
CID 59866910
[2-[[5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl] acetate
CID 141249761
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[(4-benzylmorpholin-2-yl)methyl]acetamide
CID 43011478

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-[(4-benzylmorpholin-2-yl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
The IUPAC name of 2-[[5-[2-[(4-benzylmorpholin-2-yl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide (CID 24576237) is 2-[[5-[2-[(4-benzylmorpholin-2-yl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide.
What is the SMILES notation for 2-[[5-[2-[(4-benzylmorpholin-2-yl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
The canonical SMILES for 2-[[5-[2-[(4-benzylmorpholin-2-yl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide is CCCNC(=O)CSc1nnc(SCC(=O)NCC2CN(Cc3ccccc3)CCO2)s1.
What is the InChIKey of 2-[[5-[2-[(4-benzylmorpholin-2-yl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
The InChIKey is JEWYHKSJCWQECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3S3/c1-2-8-22-18(27)14-30-20-24-25-21(32-20)31-15-19(28)23-11-17-13-26(9-10-29-17)12-16-6-4-3-5-7-16/h3-7,17H,2,8-15H2,1H3,(H,22,27)(H,23,28).
What are the key properties of 2-[[5-[2-[(4-benzylmorpholin-2-yl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
2-[[5-[2-[(4-benzylmorpholin-2-yl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide has a molecular weight of 495.70 g/mol, XLogP of 2.27, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-[(4-benzylmorpholin-2-yl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide is sourced from PubChem (CID 24576237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).