(2R)-2-[[4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide

C38H34N6O2S3 — CID 99651965

IUPAC(2R)-2-[[4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
SMILESC[C@@H](Sc1nnc(Cc2cccc3ccccc23)n1C)C(=O)Nc1ccc2nc(SCC(=O)n3c4c(c5ccccc53)CCCC4)sc2c1
InChIInChI=1S/C38H34N6O2S3/c1-23(48-37-42-41-34(43(37)2)20-25-12-9-11-24-10-3-4-13-27(24)25)36(46)39-26-18-19-30-33(21-26)49-38(40-30)47-22-35(45)44-31-16-7-5-14-28(31)29-15-6-8-17-32(29)44/h3-5,7,9-14,16,18-19,21,23H,6,8,15,17,20,22H2,1-2H3,(H,39,46)/t23-/m1/s1
InChIKeyULVKJRZYLHNOIZ-HSZRJFAPSA-N
MW702.93 g/mol
LogP8.55
Rot. Bonds9

About (2R)-2-[[4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide

(2R)-2-[[4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide (PubChem CID 99651965) has the molecular formula C38H34N6O2S3 and a molecular weight of 702.93 g/mol. Its IUPAC name is (2R)-2-[[4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
PubChem CID99651965
Molecular FormulaC38H34N6O2S3
Molecular Weight702.93 g/mol
Exact Mass702.19
IUPAC Name(2R)-2-[[4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
SMILESC[C@@H](Sc1nnc(Cc2cccc3ccccc23)n1C)C(=O)Nc1ccc2nc(SCC(=O)n3c4c(c5ccccc53)CCCC4)sc2c1
InChIInChI=1S/C38H34N6O2S3/c1-23(48-37-42-41-34(43(37)2)20-25-12-9-11-24-10-3-4-13-27(24)25)36(46)39-26-18-19-30-33(21-26)49-38(40-30)47-22-35(45)44-31-16-7-5-14-28(31)29-15-6-8-17-32(29)44/h3-5,7,9-14,16,18-19,21,23H,6,8,15,17,20,22H2,1-2H3,(H,39,46)/t23-/m1/s1
InChIKeyULVKJRZYLHNOIZ-HSZRJFAPSA-N
XLogP8.55
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.93
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (2R)-2-[[4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide with MolForge

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Related Compounds

2-(1-methylbenzimidazol-2-yl)sulfanyl-N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
CID 126343592
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
CID 21208701
2-[2-oxo-2-[[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]ethyl]sulfanyl-N-phenylacetamide
CID 4029143
N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-pyridin-2-ylsulfanylacetamide
CID 21208696
N-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 124600455
2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide
CID 2066514
N-(3-acetylphenyl)-2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3996524
2-[[4-benzyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)acetamide
CID 124598180
N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 3382722
(2R)-N-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 126343898
(2R)-2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)propanamide
CID 41044649
(2R)-2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7240667

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide?
The IUPAC name of (2R)-2-[[4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide (CID 99651965) is (2R)-2-[[4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide.
What is the SMILES notation for (2R)-2-[[4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide?
The canonical SMILES for (2R)-2-[[4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide is C[C@@H](Sc1nnc(Cc2cccc3ccccc23)n1C)C(=O)Nc1ccc2nc(SCC(=O)n3c4c(c5ccccc53)CCCC4)sc2c1.
What is the InChIKey of (2R)-2-[[4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide?
The InChIKey is ULVKJRZYLHNOIZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C38H34N6O2S3/c1-23(48-37-42-41-34(43(37)2)20-25-12-9-11-24-10-3-4-13-27(24)25)36(46)39-26-18-19-30-33(21-26)49-38(40-30)47-22-35(45)44-31-16-7-5-14-28(31)29-15-6-8-17-32(29)44/h3-5,7,9-14,16,18-19,21,23H,6,8,15,17,20,22H2,1-2H3,(H,39,46)/t23-/m1/s1.
What are the key properties of (2R)-2-[[4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide?
(2R)-2-[[4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide has a molecular weight of 702.93 g/mol, XLogP of 8.55, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide is sourced from PubChem (CID 99651965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).