2-[(12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-6-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

C24H40N4O6S — CID 155995744

IUPAC2-[(12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-6-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESCO[C@H]1CN(C(C)=O)CCCN(CC(=O)Nc2nc3c(s2)CCCC3)CCCCOC[C@H](O)[C@@H]1O
InChIInChI=1S/C24H40N4O6S/c1-17(29)28-12-7-11-27(10-5-6-13-34-16-19(30)23(32)20(14-28)33-2)15-22(31)26-24-25-18-8-3-4-9-21(18)35-24/h19-20,23,30,32H,3-16H2,1-2H3,(H,25,26,31)/t19-,20-,23-/m0/s1
InChIKeySHKKYYSNGRKTNY-JTAQYXEDSA-N
MW512.67 g/mol
LogP1.05
Rot. Bonds4

About 2-[(12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-6-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

2-[(12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-6-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 155995744) has the molecular formula C24H40N4O6S and a molecular weight of 512.67 g/mol. Its IUPAC name is 2-[(12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-6-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-6-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
PubChem CID155995744
Molecular FormulaC24H40N4O6S
Molecular Weight512.67 g/mol
Exact Mass512.27
IUPAC Name2-[(12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-6-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESCO[C@H]1CN(C(C)=O)CCCN(CC(=O)Nc2nc3c(s2)CCCC3)CCCCOC[C@H](O)[C@@H]1O
InChIInChI=1S/C24H40N4O6S/c1-17(29)28-12-7-11-27(10-5-6-13-34-16-19(30)23(32)20(14-28)33-2)15-22(31)26-24-25-18-8-3-4-9-21(18)35-24/h19-20,23,30,32H,3-16H2,1-2H3,(H,25,26,31)/t19-,20-,23-/m0/s1
InChIKeySHKKYYSNGRKTNY-JTAQYXEDSA-N
XLogP1.05
TPSA124.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.67
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[(12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-6-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide with MolForge

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Related Compounds

N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)-2-(4-methylpiperazin-1-yl)acetamide
CID 30376724
2-(4-aminopiperidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 79328104
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]acetamide
CID 134813121
2-(3-pyrazol-1-ylpyrrolidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 136544109
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]acetamide
CID 136585052
3-hydroxy-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)piperidine-1-carboxamide
CID 91641522
ethyl 1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylcarbamoyl)piperidine-3-carboxylate
CID 102556073
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxolane-3-carboxamide
CID 56675559
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 30376746
N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-methoxyacetamide
CID 47379488
1-[(7R,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-(3-hydroxyazetidin-1-yl)ethanone
CID 155997441
2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 155991921

Frequently Asked Questions

What is the IUPAC name of 2-[(12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-6-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[(12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-6-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (CID 155995744) is 2-[(12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-6-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-6-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[(12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-6-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is CO[C@H]1CN(C(C)=O)CCCN(CC(=O)Nc2nc3c(s2)CCCC3)CCCCOC[C@H](O)[C@@H]1O.
What is the InChIKey of 2-[(12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-6-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is SHKKYYSNGRKTNY-JTAQYXEDSA-N. The full InChI is InChI=1S/C24H40N4O6S/c1-17(29)28-12-7-11-27(10-5-6-13-34-16-19(30)23(32)20(14-28)33-2)15-22(31)26-24-25-18-8-3-4-9-21(18)35-24/h19-20,23,30,32H,3-16H2,1-2H3,(H,25,26,31)/t19-,20-,23-/m0/s1.
What are the key properties of 2-[(12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-6-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
2-[(12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-6-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 512.67 g/mol, XLogP of 1.05, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-6-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 155995744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).