N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide

C23H25N5O3S2 — CID 1172005

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide
SMILESCOc1ccc(CCNC(=O)CSc2nnc3c4c5c(sc4ncn23)CCCC5)cc1OC
InChIInChI=1S/C23H25N5O3S2/c1-30-16-8-7-14(11-17(16)31-2)9-10-24-19(29)12-32-23-27-26-21-20-15-5-3-4-6-18(15)33-22(20)25-13-28(21)23/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,24,29)
InChIKeyRYPOICQUUNPWJS-UHFFFAOYSA-N
MW483.62 g/mol
LogP3.69
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide (PubChem CID 1172005) has the molecular formula C23H25N5O3S2 and a molecular weight of 483.62 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide
PubChem CID1172005
Molecular FormulaC23H25N5O3S2
Molecular Weight483.62 g/mol
Exact Mass483.14
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide
SMILESCOc1ccc(CCNC(=O)CSc2nnc3c4c5c(sc4ncn23)CCCC5)cc1OC
InChIInChI=1S/C23H25N5O3S2/c1-30-16-8-7-14(11-17(16)31-2)9-10-24-19(29)12-32-23-27-26-21-20-15-5-3-4-6-18(15)33-22(20)25-13-28(21)23/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,24,29)
InChIKeyRYPOICQUUNPWJS-UHFFFAOYSA-N
XLogP3.69
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide with MolForge

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Related Compounds

N-(3-phenylpropyl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide
CID 22425670
N-benzyl-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide
CID 3844323
methyl 4-[[2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetyl]amino]benzoate
CID 3167603
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 2589911
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide
CID 3167598
N-(4-bromo-3-methylphenyl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide
CID 22425657
N-(4-phenoxyphenyl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide
CID 3167608
2-[(7-ethyl-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-phenylethyl)acetamide
CID 3203849
3-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18829719
N-[2-(4-methoxyphenyl)ethyl]-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2577686
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 44644526
N-(4-piperidin-1-ylsulfonylphenyl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide
CID 3186536

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide (CID 1172005) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide is COc1ccc(CCNC(=O)CSc2nnc3c4c5c(sc4ncn23)CCCC5)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide?
The InChIKey is RYPOICQUUNPWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S2/c1-30-16-8-7-14(11-17(16)31-2)9-10-24-19(29)12-32-23-27-26-21-20-15-5-3-4-6-18(15)33-22(20)25-13-28(21)23/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,24,29).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide has a molecular weight of 483.62 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide is sourced from PubChem (CID 1172005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).