1-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-N,4-N-diethylbenzene-1,4-diamine

C14H18ClN3S — CID 168581662

IUPAC1-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-N,4-N-diethylbenzene-1,4-diamine
SMILESCCN(CC)c1ccc(NCc2cnc(Cl)s2)cc1
InChIInChI=1S/C14H18ClN3S/c1-3-18(4-2)12-7-5-11(6-8-12)16-9-13-10-17-14(15)19-13/h5-8,10,16H,3-4,9H2,1-2H3
InChIKeyRXXXBBRVMPKKFU-UHFFFAOYSA-N
MW295.84 g/mol
LogP4.25
Rot. Bonds6

About 1-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-N,4-N-diethylbenzene-1,4-diamine

1-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-N,4-N-diethylbenzene-1,4-diamine (PubChem CID 168581662) has the molecular formula C14H18ClN3S and a molecular weight of 295.84 g/mol. Its IUPAC name is 1-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-N,4-N-diethylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-N,4-N-diethylbenzene-1,4-diamine
PubChem CID168581662
Molecular FormulaC14H18ClN3S
Molecular Weight295.84 g/mol
Exact Mass295.09
IUPAC Name1-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-N,4-N-diethylbenzene-1,4-diamine
SMILESCCN(CC)c1ccc(NCc2cnc(Cl)s2)cc1
InChIInChI=1S/C14H18ClN3S/c1-3-18(4-2)12-7-5-11(6-8-12)16-9-13-10-17-14(15)19-13/h5-8,10,16H,3-4,9H2,1-2H3
InChIKeyRXXXBBRVMPKKFU-UHFFFAOYSA-N
XLogP4.25
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.84
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-N,4-N-diethyl-1-N-[(5-ethylthiophen-2-yl)methyl]benzene-1,4-diamine
CID 62346787
1-N-[[2-(diethylamino)-1,3-thiazol-5-yl]methyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 43778705
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-methylsulfonylaniline
CID 168579595
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-iodo-3-methylaniline
CID 168581142
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N,N-dimethylbenzenesulfonamide
CID 168579937
[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]boronic acid
CID 168583966
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 168579564
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(difluoromethyl)aniline
CID 168580395
4-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methylaniline
CID 168582394
N,N-diethyl-5-[(4-methylsulfanylanilino)methyl]-1,3-thiazol-2-amine
CID 43759134
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3,4-dimethylphenyl)aniline
CID 168582409
2-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-N-methylacetamide
CID 168583841

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-N,4-N-diethylbenzene-1,4-diamine?
The IUPAC name of 1-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-N,4-N-diethylbenzene-1,4-diamine (CID 168581662) is 1-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-N,4-N-diethylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-N,4-N-diethylbenzene-1,4-diamine?
The canonical SMILES for 1-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-N,4-N-diethylbenzene-1,4-diamine is CCN(CC)c1ccc(NCc2cnc(Cl)s2)cc1.
What is the InChIKey of 1-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-N,4-N-diethylbenzene-1,4-diamine?
The InChIKey is RXXXBBRVMPKKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3S/c1-3-18(4-2)12-7-5-11(6-8-12)16-9-13-10-17-14(15)19-13/h5-8,10,16H,3-4,9H2,1-2H3.
What are the key properties of 1-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-N,4-N-diethylbenzene-1,4-diamine?
1-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-N,4-N-diethylbenzene-1,4-diamine has a molecular weight of 295.84 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-N,4-N-diethylbenzene-1,4-diamine is sourced from PubChem (CID 168581662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).