2-(1-methyltetrazol-5-yl)sulfanyl-N-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide

C17H19N7O3S3 — CID 3564635

IUPAC2-(1-methyltetrazol-5-yl)sulfanyl-N-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide
SMILESCn1nnnc1SCC(=O)Nc1ccc2nc(SCC(=O)N3CCOCC3)sc2c1
InChIInChI=1S/C17H19N7O3S3/c1-23-16(20-21-22-23)28-9-14(25)18-11-2-3-12-13(8-11)30-17(19-12)29-10-15(26)24-4-6-27-7-5-24/h2-3,8H,4-7,9-10H2,1H3,(H,18,25)
InChIKeyKJABENOAJUIRQF-UHFFFAOYSA-N
MW465.59 g/mol
LogP1.50
Rot. Bonds7

About 2-(1-methyltetrazol-5-yl)sulfanyl-N-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide

2-(1-methyltetrazol-5-yl)sulfanyl-N-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide (PubChem CID 3564635) has the molecular formula C17H19N7O3S3 and a molecular weight of 465.59 g/mol. Its IUPAC name is 2-(1-methyltetrazol-5-yl)sulfanyl-N-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide.

Molecular Properties

Compound Name2-(1-methyltetrazol-5-yl)sulfanyl-N-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide
PubChem CID3564635
Molecular FormulaC17H19N7O3S3
Molecular Weight465.59 g/mol
Exact Mass465.07
IUPAC Name2-(1-methyltetrazol-5-yl)sulfanyl-N-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide
SMILESCn1nnnc1SCC(=O)Nc1ccc2nc(SCC(=O)N3CCOCC3)sc2c1
InChIInChI=1S/C17H19N7O3S3/c1-23-16(20-21-22-23)28-9-14(25)18-11-2-3-12-13(8-11)30-17(19-12)29-10-15(26)24-4-6-27-7-5-24/h2-3,8H,4-7,9-10H2,1H3,(H,18,25)
InChIKeyKJABENOAJUIRQF-UHFFFAOYSA-N
XLogP1.50
TPSA115.13 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

4-tert-butyl-N-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 1121336
N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 980203
N-(3-chloro-4-morpholin-4-ylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 1295863
N-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-1,3-benzodioxole-5-carboxamide
CID 46263994
2-(1-methyltetrazol-5-yl)sulfanyl-N-[7-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]naphthalen-2-yl]acetamide
CID 17325042
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 2355886
N-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
CID 1291392
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 31405406
N-[2-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 1018290
N-[2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 23854682
N-[2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 124530107
N-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 1294254

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyl-N-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide?
The IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyl-N-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide (CID 3564635) is 2-(1-methyltetrazol-5-yl)sulfanyl-N-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide.
What is the SMILES notation for 2-(1-methyltetrazol-5-yl)sulfanyl-N-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide?
The canonical SMILES for 2-(1-methyltetrazol-5-yl)sulfanyl-N-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide is Cn1nnnc1SCC(=O)Nc1ccc2nc(SCC(=O)N3CCOCC3)sc2c1.
What is the InChIKey of 2-(1-methyltetrazol-5-yl)sulfanyl-N-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide?
The InChIKey is KJABENOAJUIRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O3S3/c1-23-16(20-21-22-23)28-9-14(25)18-11-2-3-12-13(8-11)30-17(19-12)29-10-15(26)24-4-6-27-7-5-24/h2-3,8H,4-7,9-10H2,1H3,(H,18,25).
What are the key properties of 2-(1-methyltetrazol-5-yl)sulfanyl-N-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide?
2-(1-methyltetrazol-5-yl)sulfanyl-N-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide has a molecular weight of 465.59 g/mol, XLogP of 1.50, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyltetrazol-5-yl)sulfanyl-N-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide is sourced from PubChem (CID 3564635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).