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

C24H25N5O3S3 — CID 3829987

IUPACN-(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
SMILESCCC1(C)Cc2c(sc3nc(SC)n4c(SCC(=O)Nc5ccc(C(C)=O)cc5)nnc4c23)CO1
InChIInChI=1S/C24H25N5O3S3/c1-5-24(3)10-16-17(11-32-24)35-21-19(16)20-27-28-23(29(20)22(26-21)33-4)34-12-18(31)25-15-8-6-14(7-9-15)13(2)30/h6-9H,5,10-12H2,1-4H3,(H,25,31)
InChIKeyFMCHUXDKAXFUMD-UHFFFAOYSA-N
MW527.70 g/mol
LogP5.24
Rot. Bonds7

About 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

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 (PubChem CID 3829987) has the molecular formula C24H25N5O3S3 and a molecular weight of 527.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID3829987
Molecular FormulaC24H25N5O3S3
Molecular Weight527.70 g/mol
Exact Mass527.11
IUPAC NameN-(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
SMILESCCC1(C)Cc2c(sc3nc(SC)n4c(SCC(=O)Nc5ccc(C(C)=O)cc5)nnc4c23)CO1
InChIInChI=1S/C24H25N5O3S3/c1-5-24(3)10-16-17(11-32-24)35-21-19(16)20-27-28-23(29(20)22(26-21)33-4)34-12-18(31)25-15-8-6-14(7-9-15)13(2)30/h6-9H,5,10-12H2,1-4H3,(H,25,31)
InChIKeyFMCHUXDKAXFUMD-UHFFFAOYSA-N
XLogP5.24
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.70
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-[[(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-[[(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-[(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-phenylpropanamide
CID 4240452
5-[(2,4-dichlorophenyl)methylsulfanyl]-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)-pentaene
CID 3792609
N-(4-methylphenyl)-2-[(7-methylsulfanyl-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 3750964
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
N-(4-methoxyphenyl)-2-[(7-methylsulfanyl-10-thia-3,4,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaen-5-yl)sulfanyl]acetamide
CID 3823586
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]-1-morpholin-4-ylpropan-1-one
CID 4314699
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1(C)Cc2c(sc3nc(SC)n4c(SCC(=O)Nc5ccc(C(C)=O)cc5)nnc4c23)CO1.
What is the InChIKey of 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?
The InChIKey is FMCHUXDKAXFUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3S3/c1-5-24(3)10-16-17(11-32-24)35-21-19(16)20-27-28-23(29(20)22(26-21)33-4)34-12-18(31)25-15-8-6-14(7-9-15)13(2)30/h6-9H,5,10-12H2,1-4H3,(H,25,31).
What are the key properties of 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?
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 has a molecular weight of 527.70 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3829987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).