(2S)-1-[[2-[[3-chloro-4-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl-methylamino]-3-(methylamino)propan-2-ol

C22H26ClN3O2S — CID 171391826

IUPAC(2S)-1-[[2-[[3-chloro-4-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl-methylamino]-3-(methylamino)propan-2-ol
SMILESCNC[C@H](O)CN(C)Cc1ccccc1OCc1ccc(-c2nccs2)c(Cl)c1
InChIInChI=1S/C22H26ClN3O2S/c1-24-12-18(27)14-26(2)13-17-5-3-4-6-21(17)28-15-16-7-8-19(20(23)11-16)22-25-9-10-29-22/h3-11,18,24,27H,12-15H2,1-2H3/t18-/m0/s1
InChIKeyUMKLFWMQTDMELK-SFHVURJKSA-N
MW431.99 g/mol
LogP4.05
Rot. Bonds10

About (2S)-1-[[2-[[3-chloro-4-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl-methylamino]-3-(methylamino)propan-2-ol

(2S)-1-[[2-[[3-chloro-4-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl-methylamino]-3-(methylamino)propan-2-ol (PubChem CID 171391826) has the molecular formula C22H26ClN3O2S and a molecular weight of 431.99 g/mol. Its IUPAC name is (2S)-1-[[2-[[3-chloro-4-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl-methylamino]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[2-[[3-chloro-4-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl-methylamino]-3-(methylamino)propan-2-ol
PubChem CID171391826
Molecular FormulaC22H26ClN3O2S
Molecular Weight431.99 g/mol
Exact Mass431.14
IUPAC Name(2S)-1-[[2-[[3-chloro-4-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl-methylamino]-3-(methylamino)propan-2-ol
SMILESCNC[C@H](O)CN(C)Cc1ccccc1OCc1ccc(-c2nccs2)c(Cl)c1
InChIInChI=1S/C22H26ClN3O2S/c1-24-12-18(27)14-26(2)13-17-5-3-4-6-21(17)28-15-16-7-8-19(20(23)11-16)22-25-9-10-29-22/h3-11,18,24,27H,12-15H2,1-2H3/t18-/m0/s1
InChIKeyUMKLFWMQTDMELK-SFHVURJKSA-N
XLogP4.05
TPSA57.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.99
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-[[3-chloro-4-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl-methylamino]-3-(methylamino)propan-2-ol?
The IUPAC name of (2S)-1-[[2-[[3-chloro-4-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl-methylamino]-3-(methylamino)propan-2-ol (CID 171391826) is (2S)-1-[[2-[[3-chloro-4-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl-methylamino]-3-(methylamino)propan-2-ol.
What is the SMILES notation for (2S)-1-[[2-[[3-chloro-4-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl-methylamino]-3-(methylamino)propan-2-ol?
The canonical SMILES for (2S)-1-[[2-[[3-chloro-4-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl-methylamino]-3-(methylamino)propan-2-ol is CNC[C@H](O)CN(C)Cc1ccccc1OCc1ccc(-c2nccs2)c(Cl)c1.
What is the InChIKey of (2S)-1-[[2-[[3-chloro-4-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl-methylamino]-3-(methylamino)propan-2-ol?
The InChIKey is UMKLFWMQTDMELK-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26ClN3O2S/c1-24-12-18(27)14-26(2)13-17-5-3-4-6-21(17)28-15-16-7-8-19(20(23)11-16)22-25-9-10-29-22/h3-11,18,24,27H,12-15H2,1-2H3/t18-/m0/s1.
What are the key properties of (2S)-1-[[2-[[3-chloro-4-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl-methylamino]-3-(methylamino)propan-2-ol?
(2S)-1-[[2-[[3-chloro-4-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl-methylamino]-3-(methylamino)propan-2-ol has a molecular weight of 431.99 g/mol, XLogP of 4.05, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2-[[3-chloro-4-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl-methylamino]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 171391826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).