2-[(14,14-dimethyl-7-propylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(2-methylphenyl)acetamide

C24H27N5O2S3 — CID 5226236

IUPAC2-[(14,14-dimethyl-7-propylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(2-methylphenyl)acetamide
SMILESCCCSc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccccc4C)n12)CC(C)(C)OC3
InChIInChI=1S/C24H27N5O2S3/c1-5-10-32-22-26-21-19(15-11-24(3,4)31-12-17(15)34-21)20-27-28-23(29(20)22)33-13-18(30)25-16-9-7-6-8-14(16)2/h6-9H,5,10-13H2,1-4H3,(H,25,30)
InChIKeyNTKYONLLCPWNLQ-UHFFFAOYSA-N
MW513.71 g/mol
LogP5.73
Rot. Bonds7

About 2-[(14,14-dimethyl-7-propylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(2-methylphenyl)acetamide

2-[(14,14-dimethyl-7-propylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(2-methylphenyl)acetamide (PubChem CID 5226236) has the molecular formula C24H27N5O2S3 and a molecular weight of 513.71 g/mol. Its IUPAC name is 2-[(14,14-dimethyl-7-propylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(14,14-dimethyl-7-propylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(2-methylphenyl)acetamide
PubChem CID5226236
Molecular FormulaC24H27N5O2S3
Molecular Weight513.71 g/mol
Exact Mass513.13
IUPAC Name2-[(14,14-dimethyl-7-propylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(2-methylphenyl)acetamide
SMILESCCCSc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccccc4C)n12)CC(C)(C)OC3
InChIInChI=1S/C24H27N5O2S3/c1-5-10-32-22-26-21-19(15-11-24(3,4)31-12-17(15)34-21)20-27-28-23(29(20)22)33-13-18(30)25-16-9-7-6-8-14(16)2/h6-9H,5,10-13H2,1-4H3,(H,25,30)
InChIKeyNTKYONLLCPWNLQ-UHFFFAOYSA-N
XLogP5.73
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.71
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[(14,14-dimethyl-7-propylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(2-methylphenyl)acetamide with MolForge

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Launch Full Analysis

Related Compounds

2-[[(14S)-14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 6579446
2-[(14,14-dimethyl-7-methylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 4911562
N-(4-bromophenyl)-2-[(14,14-dimethyl-7-methylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]acetamide
CID 44663535
2-[(14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 3850868
2-[(14,14-dimethyl-7-propan-2-ylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 3639804
N-(4-acetylphenyl)-2-[(14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]acetamide
CID 3829987
N,N-diphenyl-2-[(7,14,14-trimethyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]acetamide
CID 1387614
7-benzylsulfanyl-14,14-dimethyl-5-prop-2-enylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 22333425
2-[[(14R)-14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]-N-[(2R)-1-phenylpropan-2-yl]acetamide
CID 2001386
2-[(12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 5212373
7-ethylsulfanyl-5,14,14-trimethyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 5175260
2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 1078631

Frequently Asked Questions

What is the IUPAC name of 2-[(14,14-dimethyl-7-propylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[(14,14-dimethyl-7-propylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(2-methylphenyl)acetamide (CID 5226236) is 2-[(14,14-dimethyl-7-propylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[(14,14-dimethyl-7-propylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[(14,14-dimethyl-7-propylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(2-methylphenyl)acetamide is CCCSc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccccc4C)n12)CC(C)(C)OC3.
What is the InChIKey of 2-[(14,14-dimethyl-7-propylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(2-methylphenyl)acetamide?
The InChIKey is NTKYONLLCPWNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S3/c1-5-10-32-22-26-21-19(15-11-24(3,4)31-12-17(15)34-21)20-27-28-23(29(20)22)33-13-18(30)25-16-9-7-6-8-14(16)2/h6-9H,5,10-13H2,1-4H3,(H,25,30).
What are the key properties of 2-[(14,14-dimethyl-7-propylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(2-methylphenyl)acetamide?
2-[(14,14-dimethyl-7-propylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(2-methylphenyl)acetamide has a molecular weight of 513.71 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(14,14-dimethyl-7-propylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 5226236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).