N-[[2-(5-bromothiophen-2-yl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine

C14H17BrN2S2 — CID 114367320

IUPACN-[[2-(5-bromothiophen-2-yl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(-c2ccc(Br)s2)nc1C1CC1
InChIInChI=1S/C14H17BrN2S2/c1-2-7-16-8-11-13(9-3-4-9)17-14(19-11)10-5-6-12(15)18-10/h5-6,9,16H,2-4,7-8H2,1H3
InChIKeyNDUOGPMBHBNFOW-UHFFFAOYSA-N
MW357.34 g/mol
LogP5.01
Rot. Bonds6

About N-[[2-(5-bromothiophen-2-yl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine

N-[[2-(5-bromothiophen-2-yl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 114367320) has the molecular formula C14H17BrN2S2 and a molecular weight of 357.34 g/mol. Its IUPAC name is N-[[2-(5-bromothiophen-2-yl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(5-bromothiophen-2-yl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID114367320
Molecular FormulaC14H17BrN2S2
Molecular Weight357.34 g/mol
Exact Mass356.00
IUPAC NameN-[[2-(5-bromothiophen-2-yl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(-c2ccc(Br)s2)nc1C1CC1
InChIInChI=1S/C14H17BrN2S2/c1-2-7-16-8-11-13(9-3-4-9)17-14(19-11)10-5-6-12(15)18-10/h5-6,9,16H,2-4,7-8H2,1H3
InChIKeyNDUOGPMBHBNFOW-UHFFFAOYSA-N
XLogP5.01
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.34
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[2-(5-bromothiophen-2-yl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine with MolForge

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Related Compounds

N-[[4-cyclopropyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82436237
N-[[2-(5-bromo-2-pyridinyl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114367294
N-[[4-cyclopropyl-2-(4-fluorophenyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114367335
N-[[2-(3-bromo-4-chlorophenyl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114367364
N-[[4-cyclopropyl-2-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 107504464
N-[[4-cyclopropyl-2-(6-methyl-2-pyridinyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114367341
N-[[4-cyclopropyl-2-(3,5-difluorophenyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114367354
N-[[4-cyclopropyl-2-(4-fluoro-3-methylphenyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114367361
N-[[4-cyclopropyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82436239
N-[[2-(2-chloro-6-fluorophenyl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114367369
N-[[4-cyclopropyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82436808
N-[[2-(azocan-1-yl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 63915972

Frequently Asked Questions

What is the IUPAC name of N-[[2-(5-bromothiophen-2-yl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(5-bromothiophen-2-yl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 114367320) is N-[[2-(5-bromothiophen-2-yl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(5-bromothiophen-2-yl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(5-bromothiophen-2-yl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNCc1sc(-c2ccc(Br)s2)nc1C1CC1.
What is the InChIKey of N-[[2-(5-bromothiophen-2-yl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is NDUOGPMBHBNFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2S2/c1-2-7-16-8-11-13(9-3-4-9)17-14(19-11)10-5-6-12(15)18-10/h5-6,9,16H,2-4,7-8H2,1H3.
What are the key properties of N-[[2-(5-bromothiophen-2-yl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[[2-(5-bromothiophen-2-yl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 357.34 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(5-bromothiophen-2-yl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 114367320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).