7,10,13,16-tetraoxa-3,20-dithia-27,28-diazatetracyclo[20.3.1.12,5.118,21]octacosa-1(26),2(28),4,18,21(27),22,24-heptaene

C20H22N2O4S2 — CID 10549963

IUPAC7,10,13,16-tetraoxa-3,20-dithia-27,28-diazatetracyclo[20.3.1.12,5.118,21]octacosa-1(26),2(28),4,18,21(27),22,24-heptaene
SMILESc1cc2cc(c1)-c1nc(cs1)COCCOCCOCCOCc1csc-2n1
InChIInChI=1S/C20H22N2O4S2/c1-2-15-10-16(3-1)20-22-18(14-28-20)12-26-9-7-24-5-4-23-6-8-25-11-17-13-27-19(15)21-17/h1-3,10,13-14H,4-9,11-12H2
InChIKeyPUQGHNMNVMJVLX-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.01
Rot. Bonds

About 7,10,13,16-tetraoxa-3,20-dithia-27,28-diazatetracyclo[20.3.1.12,5.118,21]octacosa-1(26),2(28),4,18,21(27),22,24-heptaene

7,10,13,16-tetraoxa-3,20-dithia-27,28-diazatetracyclo[20.3.1.12,5.118,21]octacosa-1(26),2(28),4,18,21(27),22,24-heptaene (PubChem CID 10549963) has the molecular formula C20H22N2O4S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 7,10,13,16-tetraoxa-3,20-dithia-27,28-diazatetracyclo[20.3.1.12,5.118,21]octacosa-1(26),2(28),4,18,21(27),22,24-heptaene.

Molecular Properties

Compound Name7,10,13,16-tetraoxa-3,20-dithia-27,28-diazatetracyclo[20.3.1.12,5.118,21]octacosa-1(26),2(28),4,18,21(27),22,24-heptaene
PubChem CID10549963
Molecular FormulaC20H22N2O4S2
Molecular Weight418.54 g/mol
Exact Mass418.10
IUPAC Name7,10,13,16-tetraoxa-3,20-dithia-27,28-diazatetracyclo[20.3.1.12,5.118,21]octacosa-1(26),2(28),4,18,21(27),22,24-heptaene
SMILESc1cc2cc(c1)-c1nc(cs1)COCCOCCOCCOCc1csc-2n1
InChIInChI=1S/C20H22N2O4S2/c1-2-15-10-16(3-1)20-22-18(14-28-20)12-26-9-7-24-5-4-23-6-8-25-11-17-13-27-19(15)21-17/h1-3,10,13-14H,4-9,11-12H2
InChIKeyPUQGHNMNVMJVLX-UHFFFAOYSA-N
XLogP4.01
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7,10,13,16-tetraoxa-3,20-dithia-27,28-diazatetracyclo[20.3.1.12,5.118,21]octacosa-1(26),2(28),4,18,21(27),22,24-heptaene with MolForge

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Related Compounds

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4-(bromomethyl)-2-(3-chlorophenyl)-1,3-thiazole
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3-[4-(ethylaminomethyl)-1,3-thiazol-2-yl]phenol
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2-[2-[3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazol-4-yl]ethanamine
CID 82135838
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CID 116889576
11,14,17,20,23-pentaoxa-30-thia-3,4-diazatetracyclo[22.3.1.12,5.16,10]triaconta-1(28),2,4,6(29),7,9,24,26-octaene
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[2-[3-(difluoromethyl)phenyl]-1,3-thiazol-4-yl]methanamine
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3-[4-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]phenol
CID 64993453
N-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
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Frequently Asked Questions

What is the IUPAC name of 7,10,13,16-tetraoxa-3,20-dithia-27,28-diazatetracyclo[20.3.1.12,5.118,21]octacosa-1(26),2(28),4,18,21(27),22,24-heptaene?
The IUPAC name of 7,10,13,16-tetraoxa-3,20-dithia-27,28-diazatetracyclo[20.3.1.12,5.118,21]octacosa-1(26),2(28),4,18,21(27),22,24-heptaene (CID 10549963) is 7,10,13,16-tetraoxa-3,20-dithia-27,28-diazatetracyclo[20.3.1.12,5.118,21]octacosa-1(26),2(28),4,18,21(27),22,24-heptaene.
What is the SMILES notation for 7,10,13,16-tetraoxa-3,20-dithia-27,28-diazatetracyclo[20.3.1.12,5.118,21]octacosa-1(26),2(28),4,18,21(27),22,24-heptaene?
The canonical SMILES for 7,10,13,16-tetraoxa-3,20-dithia-27,28-diazatetracyclo[20.3.1.12,5.118,21]octacosa-1(26),2(28),4,18,21(27),22,24-heptaene is c1cc2cc(c1)-c1nc(cs1)COCCOCCOCCOCc1csc-2n1.
What is the InChIKey of 7,10,13,16-tetraoxa-3,20-dithia-27,28-diazatetracyclo[20.3.1.12,5.118,21]octacosa-1(26),2(28),4,18,21(27),22,24-heptaene?
The InChIKey is PUQGHNMNVMJVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S2/c1-2-15-10-16(3-1)20-22-18(14-28-20)12-26-9-7-24-5-4-23-6-8-25-11-17-13-27-19(15)21-17/h1-3,10,13-14H,4-9,11-12H2.
What are the key properties of 7,10,13,16-tetraoxa-3,20-dithia-27,28-diazatetracyclo[20.3.1.12,5.118,21]octacosa-1(26),2(28),4,18,21(27),22,24-heptaene?
7,10,13,16-tetraoxa-3,20-dithia-27,28-diazatetracyclo[20.3.1.12,5.118,21]octacosa-1(26),2(28),4,18,21(27),22,24-heptaene has a molecular weight of 418.54 g/mol, XLogP of 4.01, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,10,13,16-tetraoxa-3,20-dithia-27,28-diazatetracyclo[20.3.1.12,5.118,21]octacosa-1(26),2(28),4,18,21(27),22,24-heptaene is sourced from PubChem (CID 10549963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).