1-[[2-[[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]phenyl]methyl]pyrrolidin-3-ol

C21H22ClN3OS — CID 133452871

IUPAC1-[[2-[[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]phenyl]methyl]pyrrolidin-3-ol
SMILESOC1CCN(Cc2ccccc2CNc2nc(-c3ccccc3Cl)cs2)C1
InChIInChI=1S/C21H22ClN3OS/c22-19-8-4-3-7-18(19)20-14-27-21(24-20)23-11-15-5-1-2-6-16(15)12-25-10-9-17(26)13-25/h1-8,14,17,26H,9-13H2,(H,23,24)
InChIKeyBAEODIGTMDPVTF-UHFFFAOYSA-N
MW399.95 g/mol
LogP4.64
Rot. Bonds6

About 1-[[2-[[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]phenyl]methyl]pyrrolidin-3-ol

1-[[2-[[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]phenyl]methyl]pyrrolidin-3-ol (PubChem CID 133452871) has the molecular formula C21H22ClN3OS and a molecular weight of 399.95 g/mol. Its IUPAC name is 1-[[2-[[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]phenyl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[[2-[[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]phenyl]methyl]pyrrolidin-3-ol
PubChem CID133452871
Molecular FormulaC21H22ClN3OS
Molecular Weight399.95 g/mol
Exact Mass399.12
IUPAC Name1-[[2-[[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]phenyl]methyl]pyrrolidin-3-ol
SMILESOC1CCN(Cc2ccccc2CNc2nc(-c3ccccc3Cl)cs2)C1
InChIInChI=1S/C21H22ClN3OS/c22-19-8-4-3-7-18(19)20-14-27-21(24-20)23-11-15-5-1-2-6-16(15)12-25-10-9-17(26)13-25/h1-8,14,17,26H,9-13H2,(H,23,24)
InChIKeyBAEODIGTMDPVTF-UHFFFAOYSA-N
XLogP4.64
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.95
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[2-[[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]phenyl]methyl]pyrrolidin-3-ol with MolForge

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Related Compounds

(3S)-1-[(3-chloro-2-methylphenyl)methyl]pyrrolidin-3-ol
CID 93478443
(3S)-1-[(2-chlorophenyl)methyl]piperidin-3-ol
CID 24904413
1-[[2-[[(6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]phenyl]methyl]pyrrolidin-3-ol
CID 133463715
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-hydroxycyclopentane-1-carboxamide
CID 110015753
(3S)-1-[(2-anilino-1,3-thiazol-4-yl)methyl]pyrrolidin-3-ol
CID 111123242
N-(1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-ylmethyl)-4-(2-chlorophenyl)-1,3-thiazol-2-amine
CID 133451915
4-(2-chlorophenyl)-2-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-1H-pyrimidin-6-one
CID 135966311
(3R)-1-(naphthalen-1-ylmethyl)pyrrolidin-3-ol
CID 10823187
1-[(2-chloro-3-pyridinyl)methyl]pyrrolidin-3-ol
CID 62916132
1-[(3-chlorothiophen-2-yl)methyl]pyrrolidin-3-ol
CID 130511552
(3S)-1-[(2-chlorophenyl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide;hydrate
CID 159837184
1,3-diethyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110028751

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]phenyl]methyl]pyrrolidin-3-ol?
The IUPAC name of 1-[[2-[[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]phenyl]methyl]pyrrolidin-3-ol (CID 133452871) is 1-[[2-[[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]phenyl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[[2-[[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]phenyl]methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[[2-[[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]phenyl]methyl]pyrrolidin-3-ol is OC1CCN(Cc2ccccc2CNc2nc(-c3ccccc3Cl)cs2)C1.
What is the InChIKey of 1-[[2-[[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]phenyl]methyl]pyrrolidin-3-ol?
The InChIKey is BAEODIGTMDPVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3OS/c22-19-8-4-3-7-18(19)20-14-27-21(24-20)23-11-15-5-1-2-6-16(15)12-25-10-9-17(26)13-25/h1-8,14,17,26H,9-13H2,(H,23,24).
What are the key properties of 1-[[2-[[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]phenyl]methyl]pyrrolidin-3-ol?
1-[[2-[[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]phenyl]methyl]pyrrolidin-3-ol has a molecular weight of 399.95 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]phenyl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 133452871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).