(1R,18S)-20-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-12,23-dioxa-3,20-diazapentacyclo[11.8.3.17,11.01,18.017,24]pentacosa-7(25),8,10,13,15,17(24)-hexaen-4-one

C26H28N4O3S — CID 155492260

IUPAC(1R,18S)-20-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-12,23-dioxa-3,20-diazapentacyclo[11.8.3.17,11.01,18.017,24]pentacosa-7(25),8,10,13,15,17(24)-hexaen-4-one
SMILESCC(C)c1nnc(N2C[C@@H]3c4cccc5c4OC[C@]3(CNC(=O)CCc3cccc(c3)O5)C2)s1
InChIInChI=1S/C26H28N4O3S/c1-16(2)24-28-29-25(34-24)30-12-20-19-7-4-8-21-23(19)32-15-26(20,14-30)13-27-22(31)10-9-17-5-3-6-18(11-17)33-21/h3-8,11,16,20H,9-10,12-15H2,1-2H3,(H,27,31)/t20-,26+/m1/s1
InChIKeyZUPPYXOGSBOFET-IBVKSMDESA-N
MW476.60 g/mol
LogP4.50
Rot. Bonds2

About (1R,18S)-20-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-12,23-dioxa-3,20-diazapentacyclo[11.8.3.17,11.01,18.017,24]pentacosa-7(25),8,10,13,15,17(24)-hexaen-4-one

(1R,18S)-20-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-12,23-dioxa-3,20-diazapentacyclo[11.8.3.17,11.01,18.017,24]pentacosa-7(25),8,10,13,15,17(24)-hexaen-4-one (PubChem CID 155492260) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is (1R,18S)-20-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-12,23-dioxa-3,20-diazapentacyclo[11.8.3.17,11.01,18.017,24]pentacosa-7(25),8,10,13,15,17(24)-hexaen-4-one.

Molecular Properties

Compound Name(1R,18S)-20-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-12,23-dioxa-3,20-diazapentacyclo[11.8.3.17,11.01,18.017,24]pentacosa-7(25),8,10,13,15,17(24)-hexaen-4-one
PubChem CID155492260
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC Name(1R,18S)-20-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-12,23-dioxa-3,20-diazapentacyclo[11.8.3.17,11.01,18.017,24]pentacosa-7(25),8,10,13,15,17(24)-hexaen-4-one
SMILESCC(C)c1nnc(N2C[C@@H]3c4cccc5c4OC[C@]3(CNC(=O)CCc3cccc(c3)O5)C2)s1
InChIInChI=1S/C26H28N4O3S/c1-16(2)24-28-29-25(34-24)30-12-20-19-7-4-8-21-23(19)32-15-26(20,14-30)13-27-22(31)10-9-17-5-3-6-18(11-17)33-21/h3-8,11,16,20H,9-10,12-15H2,1-2H3,(H,27,31)/t20-,26+/m1/s1
InChIKeyZUPPYXOGSBOFET-IBVKSMDESA-N
XLogP4.50
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,18S)-20-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-12,23-dioxa-3,20-diazapentacyclo[11.8.3.17,11.01,18.017,24]pentacosa-7(25),8,10,13,15,17(24)-hexaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,18S)-20-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-12,23-dioxa-3,20-diazapentacyclo[11.8.3.17,11.01,18.017,24]pentacosa-7(25),8,10,13,15,17(24)-hexaen-4-one?
The IUPAC name of (1R,18S)-20-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-12,23-dioxa-3,20-diazapentacyclo[11.8.3.17,11.01,18.017,24]pentacosa-7(25),8,10,13,15,17(24)-hexaen-4-one (CID 155492260) is (1R,18S)-20-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-12,23-dioxa-3,20-diazapentacyclo[11.8.3.17,11.01,18.017,24]pentacosa-7(25),8,10,13,15,17(24)-hexaen-4-one.
What is the SMILES notation for (1R,18S)-20-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-12,23-dioxa-3,20-diazapentacyclo[11.8.3.17,11.01,18.017,24]pentacosa-7(25),8,10,13,15,17(24)-hexaen-4-one?
The canonical SMILES for (1R,18S)-20-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-12,23-dioxa-3,20-diazapentacyclo[11.8.3.17,11.01,18.017,24]pentacosa-7(25),8,10,13,15,17(24)-hexaen-4-one is CC(C)c1nnc(N2C[C@@H]3c4cccc5c4OC[C@]3(CNC(=O)CCc3cccc(c3)O5)C2)s1.
What is the InChIKey of (1R,18S)-20-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-12,23-dioxa-3,20-diazapentacyclo[11.8.3.17,11.01,18.017,24]pentacosa-7(25),8,10,13,15,17(24)-hexaen-4-one?
The InChIKey is ZUPPYXOGSBOFET-IBVKSMDESA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-16(2)24-28-29-25(34-24)30-12-20-19-7-4-8-21-23(19)32-15-26(20,14-30)13-27-22(31)10-9-17-5-3-6-18(11-17)33-21/h3-8,11,16,20H,9-10,12-15H2,1-2H3,(H,27,31)/t20-,26+/m1/s1.
What are the key properties of (1R,18S)-20-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-12,23-dioxa-3,20-diazapentacyclo[11.8.3.17,11.01,18.017,24]pentacosa-7(25),8,10,13,15,17(24)-hexaen-4-one?
(1R,18S)-20-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-12,23-dioxa-3,20-diazapentacyclo[11.8.3.17,11.01,18.017,24]pentacosa-7(25),8,10,13,15,17(24)-hexaen-4-one has a molecular weight of 476.60 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,18S)-20-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-12,23-dioxa-3,20-diazapentacyclo[11.8.3.17,11.01,18.017,24]pentacosa-7(25),8,10,13,15,17(24)-hexaen-4-one is sourced from PubChem (CID 155492260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).