4-N-(4-bromo-1,3-thiazol-2-yl)-1-N,1-N-diethylpentane-1,4-diamine

C12H22BrN3S — CID 79400219

IUPAC4-N-(4-bromo-1,3-thiazol-2-yl)-1-N,1-N-diethylpentane-1,4-diamine
SMILESCCN(CC)CCCC(C)Nc1nc(Br)cs1
InChIInChI=1S/C12H22BrN3S/c1-4-16(5-2)8-6-7-10(3)14-12-15-11(13)9-17-12/h9-10H,4-8H2,1-3H3,(H,14,15)
InChIKeyGJNBEQRVQRPDFB-UHFFFAOYSA-N
MW320.30 g/mol
LogP3.83
Rot. Bonds8

About 4-N-(4-bromo-1,3-thiazol-2-yl)-1-N,1-N-diethylpentane-1,4-diamine

4-N-(4-bromo-1,3-thiazol-2-yl)-1-N,1-N-diethylpentane-1,4-diamine (PubChem CID 79400219) has the molecular formula C12H22BrN3S and a molecular weight of 320.30 g/mol. Its IUPAC name is 4-N-(4-bromo-1,3-thiazol-2-yl)-1-N,1-N-diethylpentane-1,4-diamine.

Molecular Properties

Compound Name4-N-(4-bromo-1,3-thiazol-2-yl)-1-N,1-N-diethylpentane-1,4-diamine
PubChem CID79400219
Molecular FormulaC12H22BrN3S
Molecular Weight320.30 g/mol
Exact Mass319.07
IUPAC Name4-N-(4-bromo-1,3-thiazol-2-yl)-1-N,1-N-diethylpentane-1,4-diamine
SMILESCCN(CC)CCCC(C)Nc1nc(Br)cs1
InChIInChI=1S/C12H22BrN3S/c1-4-16(5-2)8-6-7-10(3)14-12-15-11(13)9-17-12/h9-10H,4-8H2,1-3H3,(H,14,15)
InChIKeyGJNBEQRVQRPDFB-UHFFFAOYSA-N
XLogP3.83
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2-[5-(diethylamino)pentan-2-ylamino]-1,3-thiazol-4-yl]acetate
CID 80574015
6-[(4-bromo-1,3-thiazol-2-yl)amino]-2-methylheptanoic acid
CID 79399334
4-N-(4,6-dimethoxypyrimidin-2-yl)-1-N,1-N-diethylpentane-1,4-diamine
CID 115354932
2-(2-aminoethyl)-N-[5-(diethylamino)pentan-2-yl]-1,3-thiazole-4-carboxamide
CID 66373417
3-bromo-2-N-[5-(diethylamino)pentan-2-yl]pyridine-2,5-diamine
CID 79532522
1-N,1-N-diethyl-4-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]pentane-1,4-diamine
CID 60727317
(4S)-4-N-(6-bromoquinazolin-2-yl)-1-N,1-N-diethylpentane-1,4-diamine
CID 129385047
(4S)-1-N,1-N-diethyl-4-N-quinolin-2-ylpentane-1,4-diamine
CID 36691119
4-N-[5-(diethylamino)pentan-2-yl]pyrimidine-2,4,6-triamine
CID 80785658
3-bromo-2-N-[5-(diethylamino)pentan-2-yl]-4-methylpyridine-2,5-diamine
CID 104506257
4-N-(2,5-dichloropyrimidin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine
CID 79633492
4-N-[5-(diethylamino)pentan-2-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine
CID 64831242

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-bromo-1,3-thiazol-2-yl)-1-N,1-N-diethylpentane-1,4-diamine?
The IUPAC name of 4-N-(4-bromo-1,3-thiazol-2-yl)-1-N,1-N-diethylpentane-1,4-diamine (CID 79400219) is 4-N-(4-bromo-1,3-thiazol-2-yl)-1-N,1-N-diethylpentane-1,4-diamine.
What is the SMILES notation for 4-N-(4-bromo-1,3-thiazol-2-yl)-1-N,1-N-diethylpentane-1,4-diamine?
The canonical SMILES for 4-N-(4-bromo-1,3-thiazol-2-yl)-1-N,1-N-diethylpentane-1,4-diamine is CCN(CC)CCCC(C)Nc1nc(Br)cs1.
What is the InChIKey of 4-N-(4-bromo-1,3-thiazol-2-yl)-1-N,1-N-diethylpentane-1,4-diamine?
The InChIKey is GJNBEQRVQRPDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrN3S/c1-4-16(5-2)8-6-7-10(3)14-12-15-11(13)9-17-12/h9-10H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 4-N-(4-bromo-1,3-thiazol-2-yl)-1-N,1-N-diethylpentane-1,4-diamine?
4-N-(4-bromo-1,3-thiazol-2-yl)-1-N,1-N-diethylpentane-1,4-diamine has a molecular weight of 320.30 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-bromo-1,3-thiazol-2-yl)-1-N,1-N-diethylpentane-1,4-diamine is sourced from PubChem (CID 79400219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).