4-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde

C12H18ClN3OS — CID 80688176

IUPAC4-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde
SMILESCCN(CC)C1CCN(c2nc(Cl)c(C=O)s2)C1
InChIInChI=1S/C12H18ClN3OS/c1-3-15(4-2)9-5-6-16(7-9)12-14-11(13)10(8-17)18-12/h8-9H,3-7H2,1-2H3
InChIKeySPGOSEORMQMFHJ-UHFFFAOYSA-N
MW287.82 g/mol
LogP2.53
Rot. Bonds5

About 4-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde

4-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde (PubChem CID 80688176) has the molecular formula C12H18ClN3OS and a molecular weight of 287.82 g/mol. Its IUPAC name is 4-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde
PubChem CID80688176
Molecular FormulaC12H18ClN3OS
Molecular Weight287.82 g/mol
Exact Mass287.09
IUPAC Name4-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde
SMILESCCN(CC)C1CCN(c2nc(Cl)c(C=O)s2)C1
InChIInChI=1S/C12H18ClN3OS/c1-3-15(4-2)9-5-6-16(7-9)12-14-11(13)10(8-17)18-12/h8-9H,3-7H2,1-2H3
InChIKeySPGOSEORMQMFHJ-UHFFFAOYSA-N
XLogP2.53
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.82
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-[4-(dimethylamino)piperidin-1-yl]-1,3-thiazole-5-carbaldehyde
CID 80688163
4-chloro-2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1,3-thiazole-5-carbaldehyde
CID 80687246
4-chloro-2-(4-propylazepan-1-yl)-1,3-thiazole-5-carbaldehyde
CID 80687435
ethyl 1-(4-chloro-5-formyl-1,3-thiazol-2-yl)piperidine-3-carboxylate
CID 53273642
[2-[3-(diethylamino)pyrrolidin-1-yl]-4-ethyl-1,3-thiazol-5-yl]methanol
CID 63520639
4-tert-butyl-2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde
CID 63513238
4-chloro-2-(3-methylideneazetidin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 164651234
N,N-diethyl-1-(4-ethyl-1,3-thiazol-2-yl)pyrrolidin-3-amine
CID 154839168
2-[3-(diethylamino)pyrrolidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 107509382
[4-tert-butyl-2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazol-5-yl]methanol
CID 63520638
(3S)-N,N-diethyl-1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-3-amine
CID 164637805
2-[3-(diethylamino)pyrrolidin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
CID 63512716

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde (CID 80688176) is 4-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde is CCN(CC)C1CCN(c2nc(Cl)c(C=O)s2)C1.
What is the InChIKey of 4-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde?
The InChIKey is SPGOSEORMQMFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3OS/c1-3-15(4-2)9-5-6-16(7-9)12-14-11(13)10(8-17)18-12/h8-9H,3-7H2,1-2H3.
What are the key properties of 4-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde?
4-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde has a molecular weight of 287.82 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 80688176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).