21-methyl-13,17-dioxa-7-thia-3,5-diazatetracyclo[16.3.1.12,6.18,12]tetracosa-1(21),2(24),3,5,8,10,12(23),18(22),19-nonaen-4-amine

C20H19N3O2S — CID 57398923

IUPAC21-methyl-13,17-dioxa-7-thia-3,5-diazatetracyclo[16.3.1.12,6.18,12]tetracosa-1(21),2(24),3,5,8,10,12(23),18(22),19-nonaen-4-amine
SMILESCc1ccc2cc1-c1cc(nc(N)n1)Sc1cccc(c1)OCCCO2
InChIInChI=1S/C20H19N3O2S/c1-13-6-7-15-11-17(13)18-12-19(23-20(21)22-18)26-16-5-2-4-14(10-16)24-8-3-9-25-15/h2,4-7,10-12H,3,8-9H2,1H3,(H2,21,22,23)
InChIKeyOLSXSUXZOLBVQZ-UHFFFAOYSA-N
MW365.46 g/mol
LogP4.35
Rot. Bonds

About 21-methyl-13,17-dioxa-7-thia-3,5-diazatetracyclo[16.3.1.12,6.18,12]tetracosa-1(21),2(24),3,5,8,10,12(23),18(22),19-nonaen-4-amine

21-methyl-13,17-dioxa-7-thia-3,5-diazatetracyclo[16.3.1.12,6.18,12]tetracosa-1(21),2(24),3,5,8,10,12(23),18(22),19-nonaen-4-amine (PubChem CID 57398923) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is 21-methyl-13,17-dioxa-7-thia-3,5-diazatetracyclo[16.3.1.12,6.18,12]tetracosa-1(21),2(24),3,5,8,10,12(23),18(22),19-nonaen-4-amine.

Molecular Properties

Compound Name21-methyl-13,17-dioxa-7-thia-3,5-diazatetracyclo[16.3.1.12,6.18,12]tetracosa-1(21),2(24),3,5,8,10,12(23),18(22),19-nonaen-4-amine
PubChem CID57398923
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name21-methyl-13,17-dioxa-7-thia-3,5-diazatetracyclo[16.3.1.12,6.18,12]tetracosa-1(21),2(24),3,5,8,10,12(23),18(22),19-nonaen-4-amine
SMILESCc1ccc2cc1-c1cc(nc(N)n1)Sc1cccc(c1)OCCCO2
InChIInChI=1S/C20H19N3O2S/c1-13-6-7-15-11-17(13)18-12-19(23-20(21)22-18)26-16-5-2-4-14(10-16)24-8-3-9-25-15/h2,4-7,10-12H,3,8-9H2,1H3,(H2,21,22,23)
InChIKeyOLSXSUXZOLBVQZ-UHFFFAOYSA-N
XLogP4.35
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 21-methyl-13,17-dioxa-7-thia-3,5-diazatetracyclo[16.3.1.12,6.18,12]tetracosa-1(21),2(24),3,5,8,10,12(23),18(22),19-nonaen-4-amine with MolForge

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Related Compounds

4-(3-(Benzyloxy)phenyl)-2-(ethylsulfinyl)-6-(trifluoromethyl)pyrimidine
CID 49868481
22-Methyl-13,18-Dioxa-7-Thia-3,5-Diazatetracyclo[17.3.1.1~2,6~.1~8,12~]pentacosa-1(23),2(25),3,5,8(24),9,11,19,21-Nonaen-4-Amine
CID 57383471
6-Benzyl-2-[(3-methoxybenzyl)sulfanyl]pyrimidin-4-amine
CID 44816908
20,22-Dichloro-13,18-dioxa-7-thia-3,5-diazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2(25),3,5,8,10,12(24),19,21-nonaen-4-amine
CID 25176884
23-Methyl-13,19-dioxa-7-thia-3,5-diazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(23),2(26),3,5,8,10,12(25),20(24),21-nonaen-4-amine
CID 57402412
4-Methyl-6-{[2-(3-methylphenoxy)ethyl]thio}-2-pyrimidinamine
CID 2175572
4-Methyl-6-{[2-(4-methylphenoxy)ethyl]thio}-2-pyrimidinamine
CID 2178563
4-(Methoxymethyl)-6-[(4-methoxyphenyl)sulfanyl]-2-phenylpyrimidine
CID 1476709
4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-6-methylsulfanylpyrimidin-2-amine
CID 72163453
4-[(E)-2-(4-methoxyphenyl)ethenyl]-6-methylsulfanylpyrimidin-2-amine
CID 72163454
4-methylsulfanyl-6-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]pyrimidin-2-amine
CID 72163455
4-methylsulfanyl-6-[(E)-2-[4-(oxan-2-yloxy)phenyl]ethenyl]pyrimidin-2-amine
CID 72163456

Frequently Asked Questions

What is the IUPAC name of 21-methyl-13,17-dioxa-7-thia-3,5-diazatetracyclo[16.3.1.12,6.18,12]tetracosa-1(21),2(24),3,5,8,10,12(23),18(22),19-nonaen-4-amine?
The IUPAC name of 21-methyl-13,17-dioxa-7-thia-3,5-diazatetracyclo[16.3.1.12,6.18,12]tetracosa-1(21),2(24),3,5,8,10,12(23),18(22),19-nonaen-4-amine (CID 57398923) is 21-methyl-13,17-dioxa-7-thia-3,5-diazatetracyclo[16.3.1.12,6.18,12]tetracosa-1(21),2(24),3,5,8,10,12(23),18(22),19-nonaen-4-amine.
What is the SMILES notation for 21-methyl-13,17-dioxa-7-thia-3,5-diazatetracyclo[16.3.1.12,6.18,12]tetracosa-1(21),2(24),3,5,8,10,12(23),18(22),19-nonaen-4-amine?
The canonical SMILES for 21-methyl-13,17-dioxa-7-thia-3,5-diazatetracyclo[16.3.1.12,6.18,12]tetracosa-1(21),2(24),3,5,8,10,12(23),18(22),19-nonaen-4-amine is Cc1ccc2cc1-c1cc(nc(N)n1)Sc1cccc(c1)OCCCO2.
What is the InChIKey of 21-methyl-13,17-dioxa-7-thia-3,5-diazatetracyclo[16.3.1.12,6.18,12]tetracosa-1(21),2(24),3,5,8,10,12(23),18(22),19-nonaen-4-amine?
The InChIKey is OLSXSUXZOLBVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-13-6-7-15-11-17(13)18-12-19(23-20(21)22-18)26-16-5-2-4-14(10-16)24-8-3-9-25-15/h2,4-7,10-12H,3,8-9H2,1H3,(H2,21,22,23).
What are the key properties of 21-methyl-13,17-dioxa-7-thia-3,5-diazatetracyclo[16.3.1.12,6.18,12]tetracosa-1(21),2(24),3,5,8,10,12(23),18(22),19-nonaen-4-amine?
21-methyl-13,17-dioxa-7-thia-3,5-diazatetracyclo[16.3.1.12,6.18,12]tetracosa-1(21),2(24),3,5,8,10,12(23),18(22),19-nonaen-4-amine has a molecular weight of 365.46 g/mol, XLogP of 4.35, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 21-methyl-13,17-dioxa-7-thia-3,5-diazatetracyclo[16.3.1.12,6.18,12]tetracosa-1(21),2(24),3,5,8,10,12(23),18(22),19-nonaen-4-amine is sourced from PubChem (CID 57398923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).