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

C23H25N5O2S3 — CID 4240452

IUPAC2-[(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
SMILESCCC1(C)Cc2c(sc3nc(SC)n4c(SC(C)C(=O)Nc5ccccc5)nnc4c23)CO1
InChIInChI=1S/C23H25N5O2S3/c1-5-23(3)11-15-16(12-30-23)33-20-17(15)18-26-27-22(28(18)21(25-20)31-4)32-13(2)19(29)24-14-9-7-6-8-10-14/h6-10,13H,5,11-12H2,1-4H3,(H,24,29)
InChIKeyKTTSQNDSHIFZNS-UHFFFAOYSA-N
MW499.69 g/mol
LogP5.42
Rot. Bonds6

About 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

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 (PubChem CID 4240452) has the molecular formula C23H25N5O2S3 and a molecular weight of 499.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID4240452
Molecular FormulaC23H25N5O2S3
Molecular Weight499.69 g/mol
Exact Mass499.12
IUPAC Name2-[(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
SMILESCCC1(C)Cc2c(sc3nc(SC)n4c(SC(C)C(=O)Nc5ccccc5)nnc4c23)CO1
InChIInChI=1S/C23H25N5O2S3/c1-5-23(3)11-15-16(12-30-23)33-20-17(15)18-26-27-22(28(18)21(25-20)31-4)32-13(2)19(29)24-14-9-7-6-8-10-14/h6-10,13H,5,11-12H2,1-4H3,(H,24,29)
InChIKeyKTTSQNDSHIFZNS-UHFFFAOYSA-N
XLogP5.42
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.69
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 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]-1-morpholin-4-ylpropan-1-one
CID 4314699
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
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
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-[(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,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
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
2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-phenylethanone
CID 2888376
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1(C)Cc2c(sc3nc(SC)n4c(SC(C)C(=O)Nc5ccccc5)nnc4c23)CO1.
What is the InChIKey of 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?
The InChIKey is KTTSQNDSHIFZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S3/c1-5-23(3)11-15-16(12-30-23)33-20-17(15)18-26-27-22(28(18)21(25-20)31-4)32-13(2)19(29)24-14-9-7-6-8-10-14/h6-10,13H,5,11-12H2,1-4H3,(H,24,29).
What are the key properties of 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?
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 has a molecular weight of 499.69 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4240452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).