1-[2-(3,5-dibromo-2-pyridinyl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]-N-methylmethanamine

C14H17Br2N3S — CID 114368392

IUPAC1-[2-(3,5-dibromo-2-pyridinyl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]-N-methylmethanamine
SMILESCNCc1sc(-c2ncc(Br)cc2Br)nc1CC(C)C
InChIInChI=1S/C14H17Br2N3S/c1-8(2)4-11-12(7-17-3)20-14(19-11)13-10(16)5-9(15)6-18-13/h5-6,8,17H,4,7H2,1-3H3
InChIKeyQWBLBAWCXBSKMB-UHFFFAOYSA-N
MW419.19 g/mol
LogP4.65
Rot. Bonds5

About 1-[2-(3,5-dibromo-2-pyridinyl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]-N-methylmethanamine

1-[2-(3,5-dibromo-2-pyridinyl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]-N-methylmethanamine (PubChem CID 114368392) has the molecular formula C14H17Br2N3S and a molecular weight of 419.19 g/mol. Its IUPAC name is 1-[2-(3,5-dibromo-2-pyridinyl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-(3,5-dibromo-2-pyridinyl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]-N-methylmethanamine
PubChem CID114368392
Molecular FormulaC14H17Br2N3S
Molecular Weight419.19 g/mol
Exact Mass416.95
IUPAC Name1-[2-(3,5-dibromo-2-pyridinyl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]-N-methylmethanamine
SMILESCNCc1sc(-c2ncc(Br)cc2Br)nc1CC(C)C
InChIInChI=1S/C14H17Br2N3S/c1-8(2)4-11-12(7-17-3)20-14(19-11)13-10(16)5-9(15)6-18-13/h5-6,8,17H,4,7H2,1-3H3
InChIKeyQWBLBAWCXBSKMB-UHFFFAOYSA-N
XLogP4.65
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.19
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dibromo-2-pyridinyl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]-N-methylmethanamine?
The IUPAC name of 1-[2-(3,5-dibromo-2-pyridinyl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]-N-methylmethanamine (CID 114368392) is 1-[2-(3,5-dibromo-2-pyridinyl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-(3,5-dibromo-2-pyridinyl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]-N-methylmethanamine?
The canonical SMILES for 1-[2-(3,5-dibromo-2-pyridinyl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]-N-methylmethanamine is CNCc1sc(-c2ncc(Br)cc2Br)nc1CC(C)C.
What is the InChIKey of 1-[2-(3,5-dibromo-2-pyridinyl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]-N-methylmethanamine?
The InChIKey is QWBLBAWCXBSKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2N3S/c1-8(2)4-11-12(7-17-3)20-14(19-11)13-10(16)5-9(15)6-18-13/h5-6,8,17H,4,7H2,1-3H3.
What are the key properties of 1-[2-(3,5-dibromo-2-pyridinyl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]-N-methylmethanamine?
1-[2-(3,5-dibromo-2-pyridinyl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]-N-methylmethanamine has a molecular weight of 419.19 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dibromo-2-pyridinyl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]-N-methylmethanamine is sourced from PubChem (CID 114368392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).