(3S,7S)-13,22-dimethoxy-5-(5-propyl-1,3,4-thiadiazol-2-yl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione

C27H31N5O6S — CID 163308722

IUPAC(3S,7S)-13,22-dimethoxy-5-(5-propyl-1,3,4-thiadiazol-2-yl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione
SMILESCCCc1nnc(N2C[C@@H]3NC(=O)c4ccc(OC)c(c4)OCC(=O)NCc4ccc(c(OC)c4)O[C@H]3C2)s1
InChIInChI=1S/C27H31N5O6S/c1-4-5-25-30-31-27(39-25)32-13-18-23(14-32)38-20-8-6-16(10-21(20)36-3)12-28-24(33)15-37-22-11-17(26(34)29-18)7-9-19(22)35-2/h6-11,18,23H,4-5,12-15H2,1-3H3,(H,28,33)(H,29,34)/t18-,23-/m0/s1
InChIKeyNWBOOELFJKTEOM-MBSDFSHPSA-N
MW553.64 g/mol
LogP2.58
Rot. Bonds5

About (3S,7S)-13,22-dimethoxy-5-(5-propyl-1,3,4-thiadiazol-2-yl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione

(3S,7S)-13,22-dimethoxy-5-(5-propyl-1,3,4-thiadiazol-2-yl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione (PubChem CID 163308722) has the molecular formula C27H31N5O6S and a molecular weight of 553.64 g/mol. Its IUPAC name is (3S,7S)-13,22-dimethoxy-5-(5-propyl-1,3,4-thiadiazol-2-yl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione.

Molecular Properties

Compound Name(3S,7S)-13,22-dimethoxy-5-(5-propyl-1,3,4-thiadiazol-2-yl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione
PubChem CID163308722
Molecular FormulaC27H31N5O6S
Molecular Weight553.64 g/mol
Exact Mass553.20
IUPAC Name(3S,7S)-13,22-dimethoxy-5-(5-propyl-1,3,4-thiadiazol-2-yl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione
SMILESCCCc1nnc(N2C[C@@H]3NC(=O)c4ccc(OC)c(c4)OCC(=O)NCc4ccc(c(OC)c4)O[C@H]3C2)s1
InChIInChI=1S/C27H31N5O6S/c1-4-5-25-30-31-27(39-25)32-13-18-23(14-32)38-20-8-6-16(10-21(20)36-3)12-28-24(33)15-37-22-11-17(26(34)29-18)7-9-19(22)35-2/h6-11,18,23H,4-5,12-15H2,1-3H3,(H,28,33)(H,29,34)/t18-,23-/m0/s1
InChIKeyNWBOOELFJKTEOM-MBSDFSHPSA-N
XLogP2.58
TPSA124.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.64
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3S,7S)-13,22-dimethoxy-5-(5-propyl-1,3,4-thiadiazol-2-yl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione with MolForge

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Related Compounds

(3S,7S)-13,22-dimethoxy-5-(2-methylpropyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione
CID 164690043
(3S,7S)-5-(6,8-difluoro-2-methylquinolin-4-yl)-13,22-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione
CID 164695369
(3S,7S)-13-methoxy-5-(2-propyl-1,3-thiazole-4-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 135116597
N-[2-[(3S,7S)-13,22-dimethoxy-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaen-5-yl]-2-oxoethyl]methanesulfonamide
CID 165421992
(3S,7S)-13,22-dimethoxy-5-(2-morpholin-4-ylacetyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione
CID 164699006
(3S,7S)-13,22-dimethoxy-5-[3-(2-methylimidazol-1-yl)propanoyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione
CID 164691000
4-[(3S,7S)-13,22-dimethoxy-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-5-carbonyl]-N-propylbenzenesulfonamide
CID 164693586
(3S,7S)-13,22-dimethoxy-5-(1,2,5-trimethylpyrrole-3-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione
CID 163317691
(3S,7S)-5-(3-chloro-4-methylbenzoyl)-13,22-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione
CID 164690292
(3R,8S)-14-methoxy-6-(4-propylthiadiazole-5-carbonyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
CID 164696857
(3S,7S)-13,22-dimethoxy-5-[4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione
CID 164692242
(3S,7S)-13-methoxy-5-propanoyl-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 135095477

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-13,22-dimethoxy-5-(5-propyl-1,3,4-thiadiazol-2-yl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione?
The IUPAC name of (3S,7S)-13,22-dimethoxy-5-(5-propyl-1,3,4-thiadiazol-2-yl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione (CID 163308722) is (3S,7S)-13,22-dimethoxy-5-(5-propyl-1,3,4-thiadiazol-2-yl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione.
What is the SMILES notation for (3S,7S)-13,22-dimethoxy-5-(5-propyl-1,3,4-thiadiazol-2-yl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione?
The canonical SMILES for (3S,7S)-13,22-dimethoxy-5-(5-propyl-1,3,4-thiadiazol-2-yl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione is CCCc1nnc(N2C[C@@H]3NC(=O)c4ccc(OC)c(c4)OCC(=O)NCc4ccc(c(OC)c4)O[C@H]3C2)s1.
What is the InChIKey of (3S,7S)-13,22-dimethoxy-5-(5-propyl-1,3,4-thiadiazol-2-yl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione?
The InChIKey is NWBOOELFJKTEOM-MBSDFSHPSA-N. The full InChI is InChI=1S/C27H31N5O6S/c1-4-5-25-30-31-27(39-25)32-13-18-23(14-32)38-20-8-6-16(10-21(20)36-3)12-28-24(33)15-37-22-11-17(26(34)29-18)7-9-19(22)35-2/h6-11,18,23H,4-5,12-15H2,1-3H3,(H,28,33)(H,29,34)/t18-,23-/m0/s1.
What are the key properties of (3S,7S)-13,22-dimethoxy-5-(5-propyl-1,3,4-thiadiazol-2-yl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione?
(3S,7S)-13,22-dimethoxy-5-(5-propyl-1,3,4-thiadiazol-2-yl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione has a molecular weight of 553.64 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S)-13,22-dimethoxy-5-(5-propyl-1,3,4-thiadiazol-2-yl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione is sourced from PubChem (CID 163308722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).