(2S)-1-[2-(3-aminopropyl)-5-(3,4-dichlorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-(3,4-dichlorophenyl)-2-methoxypropan-1-one

C27H25Cl4N3O2S — CID 140503646

IUPAC(2S)-1-[2-(3-aminopropyl)-5-(3,4-dichlorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-(3,4-dichlorophenyl)-2-methoxypropan-1-one
SMILESCO[C@](C)(C(=O)N1N=C(c2ccc(Cl)c(Cl)c2)SC1(CCCN)c1ccccc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H25Cl4N3O2S/c1-26(36-2,19-10-12-21(29)23(31)16-19)25(35)34-27(13-6-14-32,18-7-4-3-5-8-18)37-24(33-34)17-9-11-20(28)22(30)15-17/h3-5,7-12,15-16H,6,13-14,32H2,1-2H3/t26-,27?/m0/s1
InChIKeyKMSKOLRNDUABOC-QBHOUYDASA-N
MW597.40 g/mol
LogP7.69
Rot. Bonds8

About (2S)-1-[2-(3-aminopropyl)-5-(3,4-dichlorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-(3,4-dichlorophenyl)-2-methoxypropan-1-one

(2S)-1-[2-(3-aminopropyl)-5-(3,4-dichlorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-(3,4-dichlorophenyl)-2-methoxypropan-1-one (PubChem CID 140503646) has the molecular formula C27H25Cl4N3O2S and a molecular weight of 597.40 g/mol. Its IUPAC name is (2S)-1-[2-(3-aminopropyl)-5-(3,4-dichlorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-(3,4-dichlorophenyl)-2-methoxypropan-1-one.

Molecular Properties

Compound Name(2S)-1-[2-(3-aminopropyl)-5-(3,4-dichlorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-(3,4-dichlorophenyl)-2-methoxypropan-1-one
PubChem CID140503646
Molecular FormulaC27H25Cl4N3O2S
Molecular Weight597.40 g/mol
Exact Mass595.04
IUPAC Name(2S)-1-[2-(3-aminopropyl)-5-(3,4-dichlorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-(3,4-dichlorophenyl)-2-methoxypropan-1-one
SMILESCO[C@](C)(C(=O)N1N=C(c2ccc(Cl)c(Cl)c2)SC1(CCCN)c1ccccc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H25Cl4N3O2S/c1-26(36-2,19-10-12-21(29)23(31)16-19)25(35)34-27(13-6-14-32,18-7-4-3-5-8-18)37-24(33-34)17-9-11-20(28)22(30)15-17/h3-5,7-12,15-16H,6,13-14,32H2,1-2H3/t26-,27?/m0/s1
InChIKeyKMSKOLRNDUABOC-QBHOUYDASA-N
XLogP7.69
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.40
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[2-(3-aminopropyl)-5-(3,4-dichlorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-(3,4-dichlorophenyl)-2-methoxypropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(3-aminopropyl)-5-(3,4-dichlorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-(3,4-dichlorophenyl)-2-methoxypropan-1-one?
The IUPAC name of (2S)-1-[2-(3-aminopropyl)-5-(3,4-dichlorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-(3,4-dichlorophenyl)-2-methoxypropan-1-one (CID 140503646) is (2S)-1-[2-(3-aminopropyl)-5-(3,4-dichlorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-(3,4-dichlorophenyl)-2-methoxypropan-1-one.
What is the SMILES notation for (2S)-1-[2-(3-aminopropyl)-5-(3,4-dichlorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-(3,4-dichlorophenyl)-2-methoxypropan-1-one?
The canonical SMILES for (2S)-1-[2-(3-aminopropyl)-5-(3,4-dichlorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-(3,4-dichlorophenyl)-2-methoxypropan-1-one is CO[C@](C)(C(=O)N1N=C(c2ccc(Cl)c(Cl)c2)SC1(CCCN)c1ccccc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S)-1-[2-(3-aminopropyl)-5-(3,4-dichlorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-(3,4-dichlorophenyl)-2-methoxypropan-1-one?
The InChIKey is KMSKOLRNDUABOC-QBHOUYDASA-N. The full InChI is InChI=1S/C27H25Cl4N3O2S/c1-26(36-2,19-10-12-21(29)23(31)16-19)25(35)34-27(13-6-14-32,18-7-4-3-5-8-18)37-24(33-34)17-9-11-20(28)22(30)15-17/h3-5,7-12,15-16H,6,13-14,32H2,1-2H3/t26-,27?/m0/s1.
What are the key properties of (2S)-1-[2-(3-aminopropyl)-5-(3,4-dichlorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-(3,4-dichlorophenyl)-2-methoxypropan-1-one?
(2S)-1-[2-(3-aminopropyl)-5-(3,4-dichlorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-(3,4-dichlorophenyl)-2-methoxypropan-1-one has a molecular weight of 597.40 g/mol, XLogP of 7.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(3-aminopropyl)-5-(3,4-dichlorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-(3,4-dichlorophenyl)-2-methoxypropan-1-one is sourced from PubChem (CID 140503646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).