(2-amino-5-bromo-3-pyridinyl)-[4-(1,4-diazepan-1-yl)-1,3-thiazol-2-yl]methanone;molecular hydrogen

C14H22BrN5OS — CID 161032992

IUPAC(2-amino-5-bromo-3-pyridinyl)-[4-(1,4-diazepan-1-yl)-1,3-thiazol-2-yl]methanone;molecular hydrogen
SMILESNc1ncc(Br)cc1C(=O)c1nc(N2CCCNCC2)cs1.[H][H].[H][H].[H][H]
InChIInChI=1S/C14H16BrN5OS.3H2/c15-9-6-10(13(16)18-7-9)12(21)14-19-11(8-22-14)20-4-1-2-17-3-5-20;;;/h6-8,17H,1-5H2,(H2,16,18);3*1H
InChIKeyTZWHROARQFJCCA-UHFFFAOYSA-N
MW388.34 g/mol
LogP2.65
Rot. Bonds3

About (2-amino-5-bromo-3-pyridinyl)-[4-(1,4-diazepan-1-yl)-1,3-thiazol-2-yl]methanone;molecular hydrogen

(2-amino-5-bromo-3-pyridinyl)-[4-(1,4-diazepan-1-yl)-1,3-thiazol-2-yl]methanone;molecular hydrogen (PubChem CID 161032992) has the molecular formula C14H22BrN5OS and a molecular weight of 388.34 g/mol. Its IUPAC name is (2-amino-5-bromo-3-pyridinyl)-[4-(1,4-diazepan-1-yl)-1,3-thiazol-2-yl]methanone;molecular hydrogen.

Molecular Properties

Compound Name(2-amino-5-bromo-3-pyridinyl)-[4-(1,4-diazepan-1-yl)-1,3-thiazol-2-yl]methanone;molecular hydrogen
PubChem CID161032992
Molecular FormulaC14H22BrN5OS
Molecular Weight388.34 g/mol
Exact Mass387.07
IUPAC Name(2-amino-5-bromo-3-pyridinyl)-[4-(1,4-diazepan-1-yl)-1,3-thiazol-2-yl]methanone;molecular hydrogen
SMILESNc1ncc(Br)cc1C(=O)c1nc(N2CCCNCC2)cs1.[H][H].[H][H].[H][H]
InChIInChI=1S/C14H16BrN5OS.3H2/c15-9-6-10(13(16)18-7-9)12(21)14-19-11(8-22-14)20-4-1-2-17-3-5-20;;;/h6-8,17H,1-5H2,(H2,16,18);3*1H
InChIKeyTZWHROARQFJCCA-UHFFFAOYSA-N
XLogP2.65
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.34
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-amino-5-bromo-3-pyridinyl)-[4-(1,4-diazepan-1-yl)-1,3-thiazol-2-yl]methanone;molecular hydrogen?
The IUPAC name of (2-amino-5-bromo-3-pyridinyl)-[4-(1,4-diazepan-1-yl)-1,3-thiazol-2-yl]methanone;molecular hydrogen (CID 161032992) is (2-amino-5-bromo-3-pyridinyl)-[4-(1,4-diazepan-1-yl)-1,3-thiazol-2-yl]methanone;molecular hydrogen.
What is the SMILES notation for (2-amino-5-bromo-3-pyridinyl)-[4-(1,4-diazepan-1-yl)-1,3-thiazol-2-yl]methanone;molecular hydrogen?
The canonical SMILES for (2-amino-5-bromo-3-pyridinyl)-[4-(1,4-diazepan-1-yl)-1,3-thiazol-2-yl]methanone;molecular hydrogen is Nc1ncc(Br)cc1C(=O)c1nc(N2CCCNCC2)cs1.[H][H].[H][H].[H][H].
What is the InChIKey of (2-amino-5-bromo-3-pyridinyl)-[4-(1,4-diazepan-1-yl)-1,3-thiazol-2-yl]methanone;molecular hydrogen?
The InChIKey is TZWHROARQFJCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN5OS.3H2/c15-9-6-10(13(16)18-7-9)12(21)14-19-11(8-22-14)20-4-1-2-17-3-5-20;;;/h6-8,17H,1-5H2,(H2,16,18);3*1H.
What are the key properties of (2-amino-5-bromo-3-pyridinyl)-[4-(1,4-diazepan-1-yl)-1,3-thiazol-2-yl]methanone;molecular hydrogen?
(2-amino-5-bromo-3-pyridinyl)-[4-(1,4-diazepan-1-yl)-1,3-thiazol-2-yl]methanone;molecular hydrogen has a molecular weight of 388.34 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-bromo-3-pyridinyl)-[4-(1,4-diazepan-1-yl)-1,3-thiazol-2-yl]methanone;molecular hydrogen is sourced from PubChem (CID 161032992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).